tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate

C27H32N4O3 — CID 18405010

IUPACtert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCC1CCCN1C(=O)c1ccc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H32N4O3/c1-19-7-6-18-31(19)25(32)22-11-9-20(10-12-22)8-5-17-29-23-15-13-21(14-16-23)24(28)30-26(33)34-27(2,3)4/h9-16,19,29H,6-7,17-18H2,1-4H3,(H2,28,30,33)
InChIKeyOKXCWTIBOYBDBW-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate

tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (PubChem CID 18405010) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
PubChem CID18405010
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Nametert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCC1CCCN1C(=O)c1ccc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H32N4O3/c1-19-7-6-18-31(19)25(32)22-11-9-20(10-12-22)8-5-17-29-23-15-13-21(14-16-23)24(28)30-26(33)34-27(2,3)4/h9-16,19,29H,6-7,17-18H2,1-4H3,(H2,28,30,33)
InChIKeyOKXCWTIBOYBDBW-UHFFFAOYSA-N
XLogP4.42
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate
CID 18404918
butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57276228
butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277310
ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate
CID 18404964
ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate
CID 18404823
[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882900
tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173270595
4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid
CID 122033520
tert-butyl N-[[4-(2-methylpiperidine-1-carbonyl)phenyl]methyl]carbamate
CID 24537576
(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
CID 24640330
N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]acetamide
CID 669487
[4-(methylamino)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (CID 18405010) is tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is CC1CCCN1C(=O)c1ccc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The InChIKey is OKXCWTIBOYBDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-19-7-6-18-31(19)25(32)22-11-9-20(10-12-22)8-5-17-29-23-15-13-21(14-16-23)24(28)30-26(33)34-27(2,3)4/h9-16,19,29H,6-7,17-18H2,1-4H3,(H2,28,30,33).
What are the key properties of tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate has a molecular weight of 460.58 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is sourced from PubChem (CID 18405010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).