N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide

C29H36N6O4 — CID 170764322

IUPACN-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide
SMILESCC(NC=O)c1ccc(/C(N)=N/N)cc1.Cc1cc(C(N)=O)ccc1-c1cc(O)cc(CN2CCOCC2)c1
InChIInChI=1S/C19H22N2O3.C10H14N4O/c1-13-8-15(19(20)23)2-3-18(13)16-9-14(10-17(22)11-16)12-21-4-6-24-7-5-21;1-7(13-6-15)8-2-4-9(5-3-8)10(11)14-12/h2-3,8-11,22H,4-7,12H2,1H3,(H2,20,23);2-7H,12H2,1H3,(H2,11,14)(H,13,15)
InChIKeyQCEXALWRGZOIKK-UHFFFAOYSA-N
MW532.65 g/mol
LogP2.37
Rot. Bonds8

About N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide

N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide (PubChem CID 170764322) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide
PubChem CID170764322
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC NameN-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide
SMILESCC(NC=O)c1ccc(/C(N)=N/N)cc1.Cc1cc(C(N)=O)ccc1-c1cc(O)cc(CN2CCOCC2)c1
InChIInChI=1S/C19H22N2O3.C10H14N4O/c1-13-8-15(19(20)23)2-3-18(13)16-9-14(10-17(22)11-16)12-21-4-6-24-7-5-21;1-7(13-6-15)8-2-4-9(5-3-8)10(11)14-12/h2-3,8-11,22H,4-7,12H2,1H3,(H2,20,23);2-7H,12H2,1H3,(H2,11,14)(H,13,15)
InChIKeyQCEXALWRGZOIKK-UHFFFAOYSA-N
XLogP2.37
TPSA169.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[3-(aminomethyl)morpholin-4-yl]methyl]-5-hydroxyphenyl]-3-methylbenzamide
CID 174258423
(3S)-4-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]morpholine-3-carboxamide
CID 170764378
4-(1-formamidocyclopropyl)benzoic acid;3-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 170764253
4-[3-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbenzamide
CID 170764185
ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate
CID 170764170
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-(morpholin-4-ylmethyl)benzamide
CID 94013989
4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid
CID 170764299
2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid
CID 170764158
4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid
CID 170764319
4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 170764122
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(morpholin-4-ylmethyl)benzamide
CID 92677739
2-[(E)-[amino-[3-(morpholin-4-ylmethyl)phenyl]methylidene]amino]oxy-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 60615571

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide?
The IUPAC name of N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide (CID 170764322) is N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide?
The canonical SMILES for N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide is CC(NC=O)c1ccc(/C(N)=N/N)cc1.Cc1cc(C(N)=O)ccc1-c1cc(O)cc(CN2CCOCC2)c1.
What is the InChIKey of N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide?
The InChIKey is QCEXALWRGZOIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3.C10H14N4O/c1-13-8-15(19(20)23)2-3-18(13)16-9-14(10-17(22)11-16)12-21-4-6-24-7-5-21;1-7(13-6-15)8-2-4-9(5-3-8)10(11)14-12/h2-3,8-11,22H,4-7,12H2,1H3,(H2,20,23);2-7H,12H2,1H3,(H2,11,14)(H,13,15).
What are the key properties of N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide?
N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide has a molecular weight of 532.65 g/mol, XLogP of 2.37, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 170764322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).