N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

C20H29N5O — CID 74244457

IUPACN-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)N(CCCn1ccnc1)Cc1cccnc1
InChIInChI=1S/C20H29N5O/c1-23-11-4-2-3-8-19(23)20(26)25(16-18-7-5-9-21-15-18)13-6-12-24-14-10-22-17-24/h5,7,9-10,14-15,17,19H,2-4,6,8,11-13,16H2,1H3
InChIKeyDWKOEYWAFIPBTQ-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.57
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide (PubChem CID 74244457) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
PubChem CID74244457
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC NameN-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)N(CCCn1ccnc1)Cc1cccnc1
InChIInChI=1S/C20H29N5O/c1-23-11-4-2-3-8-19(23)20(26)25(16-18-7-5-9-21-15-18)13-6-12-24-14-10-22-17-24/h5,7,9-10,14-15,17,19H,2-4,6,8,11-13,16H2,1H3
InChIKeyDWKOEYWAFIPBTQ-UHFFFAOYSA-N
XLogP2.57
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,3S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 91783397
N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-2-carboxamide
CID 119069459
4-(hydroxymethyl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)benzamide
CID 46982431
1-(cyclopropanecarbonyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 56803669
3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5112135
(2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
CID 97196678
N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
CID 72881657
(E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid
CID 154912669
(2R)-4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-N-benzyl-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 10122276
(2S)-N-ethyl-N-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 95629690
N-(furan-3-ylmethyl)-3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 46998655
3-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 42699343

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide (CID 74244457) is N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide is CN1CCCCCC1C(=O)N(CCCn1ccnc1)Cc1cccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide?
The InChIKey is DWKOEYWAFIPBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-23-11-4-2-3-8-19(23)20(26)25(16-18-7-5-9-21-15-18)13-6-12-24-14-10-22-17-24/h5,7,9-10,14-15,17,19H,2-4,6,8,11-13,16H2,1H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide has a molecular weight of 355.49 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide is sourced from PubChem (CID 74244457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).