N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide

C29H30N4O3 — CID 25422486

IUPACN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(OC(C)C)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C29H30N4O3/c1-19(2)36-23-14-10-21(11-15-23)18-26(33-28(34)22-12-8-20(3)9-13-22)29(35)30-17-16-27-31-24-6-4-5-7-25(24)32-27/h4-15,18-19H,16-17H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/b26-18-
InChIKeyMYIAMXLITYBDBB-ITYLOYPMSA-N
MW482.58 g/mol
LogP4.79
Rot. Bonds9

About N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide (PubChem CID 25422486) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
PubChem CID25422486
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC NameN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(OC(C)C)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C29H30N4O3/c1-19(2)36-23-14-10-21(11-15-23)18-26(33-28(34)22-12-8-20(3)9-13-22)29(35)30-17-16-27-31-24-6-4-5-7-25(24)32-27/h4-15,18-19H,16-17H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/b26-18-
InChIKeyMYIAMXLITYBDBB-ITYLOYPMSA-N
XLogP4.79
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
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N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
CID 3818722
N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 4908959
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(difluoromethoxy)benzamide
CID 27161540
2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate
CID 3102068
N-[3-(1H-benzimidazol-2-yl)propyl]-4-methylbenzamide
CID 134032779
2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 45068608
N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide
CID 66812684
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 18277864
N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5124363
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-butoxybenzamide
CID 4917285
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-(4-propan-2-yloxyphenyl)propylamino]prop-1-en-2-yl]-4-methylbenzamide
CID 100618369

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide (CID 25422486) is N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccc(OC(C)C)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is MYIAMXLITYBDBB-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-19(2)36-23-14-10-21(11-15-23)18-26(33-28(34)22-12-8-20(3)9-13-22)29(35)30-17-16-27-31-24-6-4-5-7-25(24)32-27/h4-15,18-19H,16-17H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/b26-18-.
What are the key properties of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 482.58 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 25422486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).