N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide

C25H39N5O3 — CID 130459818

IUPACN-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide
SMILESCCN(c1cc(O)cc(C(=O)NC/C(C(N)=O)=C(/NC)N2CCCC2)c1C)C1CCCCC1
InChIInChI=1S/C25H39N5O3/c1-4-30(18-10-6-5-7-11-18)22-15-19(31)14-20(17(22)2)25(33)28-16-21(23(26)32)24(27-3)29-12-8-9-13-29/h14-15,18,27,31H,4-13,16H2,1-3H3,(H2,26,32)(H,28,33)/b24-21+
InChIKeyFXPPAQOMVDYGGH-DARPEHSRSA-N
MW457.62 g/mol
LogP2.60
Rot. Bonds9

About N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide

N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide (PubChem CID 130459818) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide
PubChem CID130459818
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC NameN-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide
SMILESCCN(c1cc(O)cc(C(=O)NC/C(C(N)=O)=C(/NC)N2CCCC2)c1C)C1CCCCC1
InChIInChI=1S/C25H39N5O3/c1-4-30(18-10-6-5-7-11-18)22-15-19(31)14-20(17(22)2)25(33)28-16-21(23(26)32)24(27-3)29-12-8-9-13-29/h14-15,18,27,31H,4-13,16H2,1-3H3,(H2,26,32)(H,28,33)/b24-21+
InChIKeyFXPPAQOMVDYGGH-DARPEHSRSA-N
XLogP2.60
TPSA110.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl(oxan-4-yl)amino]-5-hydroxy-2-methyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide;propane
CID 144734963
3-[cyclohexyl(ethyl)amino]-5-ethyl-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 144734970
N-(2-carbamoylprop-2-enyl)-5-chloro-3-[ethyl-(4-methylsulfonylcyclohexyl)amino]-2-methylbenzamide
CID 123957536
5-chloro-3-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 66576312
5-chloro-3-[cyclohexyl(ethyl)amino]-2-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]benzamide
CID 70913078
N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 165394769
5-chloro-N-[(2,6-dimethyl-4-oxo-3H-pyridin-5-yl)methyl]-3-[ethyl-[1-(2-methoxyethyl)piperidin-4-yl]amino]-2-methylbenzamide
CID 90237578
methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate
CID 155147213
5-chloro-N-[(6-chloro-2-methyl-4-oxo-3H-pyridin-5-yl)methyl]-3-[ethyl-[1-(2-methoxyethyl)piperidin-4-yl]amino]-2-methylbenzamide
CID 90237797
ethyl 5-amino-2-[cyclohexyl(ethyl)amino]benzoate
CID 61307078
3-[cyclopentyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 166958022
5-acetyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 90168465

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide?
The IUPAC name of N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide (CID 130459818) is N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide?
The canonical SMILES for N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide is CCN(c1cc(O)cc(C(=O)NC/C(C(N)=O)=C(/NC)N2CCCC2)c1C)C1CCCCC1.
What is the InChIKey of N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide?
The InChIKey is FXPPAQOMVDYGGH-DARPEHSRSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-4-30(18-10-6-5-7-11-18)22-15-19(31)14-20(17(22)2)25(33)28-16-21(23(26)32)24(27-3)29-12-8-9-13-29/h14-15,18,27,31H,4-13,16H2,1-3H3,(H2,26,32)(H,28,33)/b24-21+.
What are the key properties of N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide?
N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide has a molecular weight of 457.62 g/mol, XLogP of 2.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-carbamoyl-3-(methylamino)-3-pyrrolidin-1-ylprop-2-enyl]-3-[cyclohexyl(ethyl)amino]-5-hydroxy-2-methylbenzamide is sourced from PubChem (CID 130459818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).