N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide

C27H30ClN5O4 — CID 123463713

IUPACN-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(OC)c1NC1CC(Oc2ccc(NC(=O)CNC3CC3)c(Cl)c2)=CCC=N1
InChIInChI=1S/C27H30ClN5O4/c1-3-25(34)32-22-7-4-8-23(36-2)27(22)33-24-15-18(6-5-13-29-24)37-19-11-12-21(20(28)14-19)31-26(35)16-30-17-9-10-17/h3-4,6-8,11-14,17,24,30,33H,1,5,9-10,15-16H2,2H3,(H,31,35)(H,32,34)
InChIKeyUWDBWXUWBGOBGV-UHFFFAOYSA-N
MW524.02 g/mol
LogP4.73
Rot. Bonds11

About N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide

N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide (PubChem CID 123463713) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide
PubChem CID123463713
Molecular FormulaC27H30ClN5O4
Molecular Weight524.02 g/mol
Exact Mass523.20
IUPAC NameN-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(OC)c1NC1CC(Oc2ccc(NC(=O)CNC3CC3)c(Cl)c2)=CCC=N1
InChIInChI=1S/C27H30ClN5O4/c1-3-25(34)32-22-7-4-8-23(36-2)27(22)33-24-15-18(6-5-13-29-24)37-19-11-12-21(20(28)14-19)31-26(35)16-30-17-9-10-17/h3-4,6-8,11-14,17,24,30,33H,1,5,9-10,15-16H2,2H3,(H,31,35)(H,32,34)
InChIKeyUWDBWXUWBGOBGV-UHFFFAOYSA-N
XLogP4.73
TPSA113.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide
CID 144831809
2-(cyclopropylamino)-N-(2-phenoxyphenyl)acetamide
CID 60647217
2-(cyclopentylamino)-N-(2,4-dichlorophenyl)acetamide
CID 9465920
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
N-(2-chloro-4-methoxyphenyl)-2-(2-methoxyphenoxy)acetamide
CID 110777937
N-(4-acetamido-3-chlorophenyl)-2-(cyclopentylamino)acetamide
CID 60720174
N-[3-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]cyclobutyl]prop-2-enamide
CID 172888768
N-(3-chloro-2-imidazol-1-ylphenyl)-2-(cyclopropylamino)acetamide
CID 60843215
2-(cyclopropylamino)-N-[2-(difluoromethoxy)-5-methoxyphenyl]acetamide
CID 60841268
N-(2-chloro-5-fluorophenyl)-2-(cyclopropylamino)acetamide
CID 103843641
N-[2-[2-[4-(2-methoxyphenoxy)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420737
N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
CID 134457625

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide (CID 123463713) is N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(OC)c1NC1CC(Oc2ccc(NC(=O)CNC3CC3)c(Cl)c2)=CCC=N1.
What is the InChIKey of N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is UWDBWXUWBGOBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-3-25(34)32-22-7-4-8-23(36-2)27(22)33-24-15-18(6-5-13-29-24)37-19-11-12-21(20(28)14-19)31-26(35)16-30-17-9-10-17/h3-4,6-8,11-14,17,24,30,33H,1,5,9-10,15-16H2,2H3,(H,31,35)(H,32,34).
What are the key properties of N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide?
N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 524.02 g/mol, XLogP of 4.73, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 123463713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).