N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide

C28H41N5O3 — CID 171086459

IUPACN-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide
SMILESCCCCNCCNc1ccc(C)c(C(=O)NC(C)c2ccc(OCCO)c(C(=C/N)/C=N/C)c2)c1
InChIInChI=1S/C28H41N5O3/c1-5-6-11-31-12-13-32-24-9-7-20(2)25(17-24)28(35)33-21(3)22-8-10-27(36-15-14-34)26(16-22)23(18-29)19-30-4/h7-10,16-19,21,31-32,34H,5-6,11-15,29H2,1-4H3,(H,33,35)/b23-18+,30-19+
InChIKeyYEEQZLCIRLMXFY-KSWGNFLVSA-N
MW495.67 g/mol
LogP3.66
Rot. Bonds15

About N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide

N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide (PubChem CID 171086459) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide
PubChem CID171086459
Molecular FormulaC28H41N5O3
Molecular Weight495.67 g/mol
Exact Mass495.32
IUPAC NameN-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide
SMILESCCCCNCCNc1ccc(C)c(C(=O)NC(C)c2ccc(OCCO)c(C(=C/N)/C=N/C)c2)c1
InChIInChI=1S/C28H41N5O3/c1-5-6-11-31-12-13-32-24-9-7-20(2)25(17-24)28(35)33-21(3)22-8-10-27(36-15-14-34)26(16-22)23(18-29)19-30-4/h7-10,16-19,21,31-32,34H,5-6,11-15,29H2,1-4H3,(H,33,35)/b23-18+,30-19+
InChIKeyYEEQZLCIRLMXFY-KSWGNFLVSA-N
XLogP3.66
TPSA121.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(propylamino)benzamide
CID 171086472
N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxy-4-propan-2-yloxyphenyl]ethyl]-2,5-dimethylbenzamide
CID 174283885
5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide
CID 174280048
N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]-2-methylbenzamide
CID 174283872
N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-4,5-dimethoxyphenyl]ethyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide
CID 174284123
N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane
CID 171085993
N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 171086226
N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-methoxyphenyl]ethyl]-5-[3-(ethylamino)cyclohexyl]-2-methylbenzamide
CID 174284308
N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-propan-2-ylphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide
CID 171086234
N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide
CID 174284116
N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[3-[(dimethylamino)methyl]azetidin-1-yl]-2-methylbenzamide
CID 171086196
N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-(3-piperidin-1-ylazetidin-1-yl)benzamide
CID 171085945

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide?
The IUPAC name of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide (CID 171086459) is N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide.
What is the SMILES notation for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide?
The canonical SMILES for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide is CCCCNCCNc1ccc(C)c(C(=O)NC(C)c2ccc(OCCO)c(C(=C/N)/C=N/C)c2)c1.
What is the InChIKey of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide?
The InChIKey is YEEQZLCIRLMXFY-KSWGNFLVSA-N. The full InChI is InChI=1S/C28H41N5O3/c1-5-6-11-31-12-13-32-24-9-7-20(2)25(17-24)28(35)33-21(3)22-8-10-27(36-15-14-34)26(16-22)23(18-29)19-30-4/h7-10,16-19,21,31-32,34H,5-6,11-15,29H2,1-4H3,(H,33,35)/b23-18+,30-19+.
What are the key properties of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide?
N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide has a molecular weight of 495.67 g/mol, XLogP of 3.66, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2-hydroxyethoxy)phenyl]ethyl]-5-[2-(butylamino)ethylamino]-2-methylbenzamide is sourced from PubChem (CID 171086459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).