N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide

C22H30N4O — CID 87000351

IUPACN-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
SMILESCN(C)Cc1ccc(CNC(=O)N2CCCCCC2c2ccncc2)cc1
InChIInChI=1S/C22H30N4O/c1-25(2)17-19-9-7-18(8-10-19)16-24-22(27)26-15-5-3-4-6-21(26)20-11-13-23-14-12-20/h7-14,21H,3-6,15-17H2,1-2H3,(H,24,27)
InChIKeyDYNYJMOLUUGBDX-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.97
Rot. Bonds5

About N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide

N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide (PubChem CID 87000351) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
PubChem CID87000351
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
SMILESCN(C)Cc1ccc(CNC(=O)N2CCCCCC2c2ccncc2)cc1
InChIInChI=1S/C22H30N4O/c1-25(2)17-19-9-7-18(8-10-19)16-24-22(27)26-15-5-3-4-6-21(26)20-11-13-23-14-12-20/h7-14,21H,3-6,15-17H2,1-2H3,(H,24,27)
InChIKeyDYNYJMOLUUGBDX-UHFFFAOYSA-N
XLogP3.97
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403
N-[(6-methoxy-3-pyridinyl)methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003003
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 112831935
(2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 97087324
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 78889575
[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
CID 97012051
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076857
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56873767
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 70774951
(2R)-N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 52514055
N-[4-(4-hydroxyphenyl)butan-2-yl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003054
(2S)-N-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 94796932

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide (CID 87000351) is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide is CN(C)Cc1ccc(CNC(=O)N2CCCCCC2c2ccncc2)cc1.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide?
The InChIKey is DYNYJMOLUUGBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-25(2)17-19-9-7-18(8-10-19)16-24-22(27)26-15-5-3-4-6-21(26)20-11-13-23-14-12-20/h7-14,21H,3-6,15-17H2,1-2H3,(H,24,27).
What are the key properties of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide?
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide has a molecular weight of 366.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide is sourced from PubChem (CID 87000351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).