1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane

C25H36Cl2F3N5O4 — CID 143061823

IUPAC1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane
SMILESCCN(CC(=O)N1CCCN(c2ccc(Cl)cc2C(=O)N2CCOCC2)CC1)/N=C(\CCl)C(F)(F)F.COC
InChIInChI=1S/C23H30Cl2F3N5O3.C2H6O/c1-2-33(29-20(15-24)23(26,27)28)16-21(34)31-7-3-6-30(8-9-31)19-5-4-17(25)14-18(19)22(35)32-10-12-36-13-11-32;1-3-2/h4-5,14H,2-3,6-13,15-16H2,1H3;1-2H3/b29-20+;
InChIKeyBHOUZQBWOJHVJD-PXNGTKLSSA-N
MW598.49 g/mol
LogP3.59
Rot. Bonds7

About 1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane

1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane (PubChem CID 143061823) has the molecular formula C25H36Cl2F3N5O4 and a molecular weight of 598.49 g/mol. Its IUPAC name is 1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane.

Molecular Properties

Compound Name1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane
PubChem CID143061823
Molecular FormulaC25H36Cl2F3N5O4
Molecular Weight598.49 g/mol
Exact Mass597.21
IUPAC Name1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane
SMILESCCN(CC(=O)N1CCCN(c2ccc(Cl)cc2C(=O)N2CCOCC2)CC1)/N=C(\CCl)C(F)(F)F.COC
InChIInChI=1S/C23H30Cl2F3N5O3.C2H6O/c1-2-33(29-20(15-24)23(26,27)28)16-21(34)31-7-3-6-30(8-9-31)19-5-4-17(25)14-18(19)22(35)32-10-12-36-13-11-32;1-3-2/h4-5,14H,2-3,6-13,15-16H2,1H3;1-2H3/b29-20+;
InChIKeyBHOUZQBWOJHVJD-PXNGTKLSSA-N
XLogP3.59
TPSA77.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone
CID 143061787
methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate
CID 143061939
5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane
CID 143061800
chloromethane;2-[4-[2-[ethyl-[(E)-(1,1,1-trifluoro-3-methylbut-3-en-2-ylidene)amino]amino]acetyl]-1,4-diazepan-1-yl]-4-methoxy-N-(2-methoxyethyl)-5-methylbenzamide
CID 143061731
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
CID 143061825
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone
CID 42285817
tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543115
4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83281364
2-amino-1-(5-chloro-2-morpholin-4-ylphenyl)ethanone
CID 117390088
[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 56702900
4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679647

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane?
The IUPAC name of 1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane (CID 143061823) is 1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane.
What is the SMILES notation for 1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane?
The canonical SMILES for 1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane is CCN(CC(=O)N1CCCN(c2ccc(Cl)cc2C(=O)N2CCOCC2)CC1)/N=C(\CCl)C(F)(F)F.COC.
What is the InChIKey of 1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane?
The InChIKey is BHOUZQBWOJHVJD-PXNGTKLSSA-N. The full InChI is InChI=1S/C23H30Cl2F3N5O3.C2H6O/c1-2-33(29-20(15-24)23(26,27)28)16-21(34)31-7-3-6-30(8-9-31)19-5-4-17(25)14-18(19)22(35)32-10-12-36-13-11-32;1-3-2/h4-5,14H,2-3,6-13,15-16H2,1H3;1-2H3/b29-20+;.
What are the key properties of 1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane?
1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane has a molecular weight of 598.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane is sourced from PubChem (CID 143061823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).