N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide

C20H26N4O — CID 129398997

IUPACN-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCc1ccccn1)N(Cc1ccccn1)[C@H]1CCCNCC1
InChIInChI=1S/C20H26N4O/c25-20(10-9-17-6-1-3-13-22-17)24(16-18-7-2-4-14-23-18)19-8-5-12-21-15-11-19/h1-4,6-7,13-14,19,21H,5,8-12,15-16H2/t19-/m0/s1
InChIKeyIKGABAMGIHNTMI-IBGZPJMESA-N
MW338.45 g/mol
LogP2.58
Rot. Bonds6

About N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide

N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 129398997) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide
PubChem CID129398997
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC NameN-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCc1ccccn1)N(Cc1ccccn1)[C@H]1CCCNCC1
InChIInChI=1S/C20H26N4O/c25-20(10-9-17-6-1-3-13-22-17)24(16-18-7-2-4-14-23-18)19-8-5-12-21-15-11-19/h1-4,6-7,13-14,19,21H,5,8-12,15-16H2/t19-/m0/s1
InChIKeyIKGABAMGIHNTMI-IBGZPJMESA-N
XLogP2.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis[(pyridin-2-yl)methyl]ethanediamide
CID 3113972
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23646451
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23647130
4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 836345
(2Z)-N-[2-(diethylamino)ethyl]-2-(hydroxyimino)-2-(pyridin-2-yl)ethanamide
CID 135455169
2-Phenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 695027
2-cyclohexyl-N-(pyridin-2-ylmethyl)acetamide
CID 806688
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-acetamide
CID 10001344
(2-Methyl-pyridin-3-yl)-[4-(3-phenyl-3-phenylamino-propionyl)-piperazin-1-yl]-acetonitrile
CID 10048850
[4-(3-Allylamino-3-phenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10069753
[4-(3-Amino-3-phenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10316662
(2-Methyl-pyridin-3-yl)-[4-(3-phenyl-3-prop-2-ynylamino-propionyl)-piperazin-1-yl]-acetonitrile
CID 10318877

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide (CID 129398997) is N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide is O=C(CCc1ccccn1)N(Cc1ccccn1)[C@H]1CCCNCC1.
What is the InChIKey of N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is IKGABAMGIHNTMI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(10-9-17-6-1-3-13-22-17)24(16-18-7-2-4-14-23-18)19-8-5-12-21-15-11-19/h1-4,6-7,13-14,19,21H,5,8-12,15-16H2/t19-/m0/s1.
What are the key properties of N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide?
N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 338.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 129398997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).