N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide

C29H34Cl2N4O3 — CID 142270696

IUPACN-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide
SMILESCCCc1ccc(NC(=O)C(CCN)C2=CC(Cl)=C(Cl)C(C)C2)cc1/C(N)=N/C(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H34Cl2N4O3/c1-4-5-18-6-9-21(16-24(18)27(33)35-28(36)19-7-10-22(38-3)11-8-19)34-29(37)23(12-13-32)20-14-17(2)26(31)25(30)15-20/h6-11,15-17,23H,4-5,12-14,32H2,1-3H3,(H,34,37)(H2,33,35,36)
InChIKeyDAPTYDWKTLLHOS-UHFFFAOYSA-N
MW557.52 g/mol
LogP5.75
Rot. Bonds10

About N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide

N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide (PubChem CID 142270696) has the molecular formula C29H34Cl2N4O3 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide
PubChem CID142270696
Molecular FormulaC29H34Cl2N4O3
Molecular Weight557.52 g/mol
Exact Mass556.20
IUPAC NameN-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide
SMILESCCCc1ccc(NC(=O)C(CCN)C2=CC(Cl)=C(Cl)C(C)C2)cc1/C(N)=N/C(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H34Cl2N4O3/c1-4-5-18-6-9-21(16-24(18)27(33)35-28(36)19-7-10-22(38-3)11-8-19)34-29(37)23(12-13-32)20-14-17(2)26(31)25(30)15-20/h6-11,15-17,23H,4-5,12-14,32H2,1-3H3,(H,34,37)(H2,33,35,36)
InChIKeyDAPTYDWKTLLHOS-UHFFFAOYSA-N
XLogP5.75
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide
CID 142270983
4-amino-N-[4-amino-3-[(4-methoxyphenyl)methyl]phenyl]-2-phenylbutanamide
CID 142270741
N-(4-fluoro-3-propylphenyl)-5-methoxypyridine-2-carboxamide
CID 126634300
2-[[amino-(4-methoxyphenyl)methylidene]amino]oxy-N-(3,4-difluorophenyl)propanamide
CID 72691924
N-(1,2-diaminoethylidene)-4-methoxybenzamide
CID 145143005
3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide
CID 142270647
ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
CID 92673889
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-methoxybenzamide
CID 17102771
5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride
CID 154914912
2-chloro-6-(ethylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 62171252
N-[amino-(2-amino-5-formylthiophen-3-yl)methylidene]-4-methoxybenzamide;1-(2-ethylphenyl)-2-methylhydrazine
CID 143286227
4-amino-N-[4-amino-3-(C,N-dimethylcarbonimidoyl)phenyl]-2-(3,4-dichloro-2-methoxyphenyl)butanamide
CID 88964506

Frequently Asked Questions

What is the IUPAC name of N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide?
The IUPAC name of N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide (CID 142270696) is N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide.
What is the SMILES notation for N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide?
The canonical SMILES for N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide is CCCc1ccc(NC(=O)C(CCN)C2=CC(Cl)=C(Cl)C(C)C2)cc1/C(N)=N/C(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide?
The InChIKey is DAPTYDWKTLLHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N4O3/c1-4-5-18-6-9-21(16-24(18)27(33)35-28(36)19-7-10-22(38-3)11-8-19)34-29(37)23(12-13-32)20-14-17(2)26(31)25(30)15-20/h6-11,15-17,23H,4-5,12-14,32H2,1-3H3,(H,34,37)(H2,33,35,36).
What are the key properties of N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide?
N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide has a molecular weight of 557.52 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide is sourced from PubChem (CID 142270696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).