N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide

C21H29N5O4 — CID 165177176

IUPACN-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide
SMILESCOc1cc(NC(=O)C2(NC(=O)CCn3ccnc3)CC2)ccc1OCCN(C)C
InChIInChI=1S/C21H29N5O4/c1-25(2)12-13-30-17-5-4-16(14-18(17)29-3)23-20(28)21(7-8-21)24-19(27)6-10-26-11-9-22-15-26/h4-5,9,11,14-15H,6-8,10,12-13H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyWCXXCSYZNNAIFW-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.51
Rot. Bonds11

About N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide

N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide (PubChem CID 165177176) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide
PubChem CID165177176
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC NameN-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide
SMILESCOc1cc(NC(=O)C2(NC(=O)CCn3ccnc3)CC2)ccc1OCCN(C)C
InChIInChI=1S/C21H29N5O4/c1-25(2)12-13-30-17-5-4-16(14-18(17)29-3)23-20(28)21(7-8-21)24-19(27)6-10-26-11-9-22-15-26/h4-5,9,11,14-15H,6-8,10,12-13H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyWCXXCSYZNNAIFW-UHFFFAOYSA-N
XLogP1.51
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropylamino)cyclopentane-1-carboxamide
CID 165177168
N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanamide
CID 11558534
N-(3,4-dimethoxyphenyl)-1-[3-[5-(methylamino)imidazol-1-yl]propanoylamino]cyclopentane-1-carboxamide
CID 165177170
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-imidazol-1-ylpropanamide
CID 61013976
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methoxy-4-methylphenoxy)propanamide
CID 86964008
N-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]ethanamine
CID 61494612
N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-2-(4-phenylphenyl)acetamide
CID 139912017
2-(5-bromo-3-pyridinyl)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]acetamide
CID 139919396
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
(3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate
CID 166189139
N-[3-(2-imidazol-1-ylethoxy)phenyl]-2-methoxybenzamide
CID 47045466

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide (CID 165177176) is N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide is COc1cc(NC(=O)C2(NC(=O)CCn3ccnc3)CC2)ccc1OCCN(C)C.
What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide?
The InChIKey is WCXXCSYZNNAIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-25(2)12-13-30-17-5-4-16(14-18(17)29-3)23-20(28)21(7-8-21)24-19(27)6-10-26-11-9-22-15-26/h4-5,9,11,14-15H,6-8,10,12-13H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide?
N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 1.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1-(3-imidazol-1-ylpropanoylamino)cyclopropane-1-carboxamide is sourced from PubChem (CID 165177176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).