3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide

C21H29N5O — CID 129333344

IUPAC3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide
SMILESCN(C)c1ccc(N[C@H]2CCCN(Cc3cccc(C(N)=O)c3)CC2)cn1
InChIInChI=1S/C21H29N5O/c1-25(2)20-9-8-19(14-23-20)24-18-7-4-11-26(12-10-18)15-16-5-3-6-17(13-16)21(22)27/h3,5-6,8-9,13-14,18,24H,4,7,10-12,15H2,1-2H3,(H2,22,27)/t18-/m0/s1
InChIKeyFODIPVBBNDSFOU-SFHVURJKSA-N
MW367.50 g/mol
LogP2.71
Rot. Bonds6

About 3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide

3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide (PubChem CID 129333344) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide
PubChem CID129333344
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide
SMILESCN(C)c1ccc(N[C@H]2CCCN(Cc3cccc(C(N)=O)c3)CC2)cn1
InChIInChI=1S/C21H29N5O/c1-25(2)20-9-8-19(14-23-20)24-18-7-4-11-26(12-10-18)15-16-5-3-6-17(13-16)21(22)27/h3,5-6,8-9,13-14,18,24H,4,7,10-12,15H2,1-2H3,(H2,22,27)/t18-/m0/s1
InChIKeyFODIPVBBNDSFOU-SFHVURJKSA-N
XLogP2.71
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
CID 129343902
2-N,2-N-dimethyl-5-N-[(4S)-1-(1H-pyrazol-5-ylmethyl)azepan-4-yl]pyridine-2,5-diamine
CID 129343785
2-N,2-N-dimethyl-5-N-[(4R)-1-(1H-pyrazol-5-ylmethyl)azepan-4-yl]pyridine-2,5-diamine
CID 129343786
(4R)-N-cyclopropyl-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129341635
3-[[3-(1-aminoethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119925700
1-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 129343155
1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467
(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129330609
(3S)-1-[(3-carbamoylphenyl)methyl]-N-cyclohexylpiperidine-3-carboxamide
CID 94798301
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129336174
1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
CID 25381608
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one
CID 129334031

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide?
The IUPAC name of 3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide (CID 129333344) is 3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide is CN(C)c1ccc(N[C@H]2CCCN(Cc3cccc(C(N)=O)c3)CC2)cn1.
What is the InChIKey of 3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide?
The InChIKey is FODIPVBBNDSFOU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O/c1-25(2)20-9-8-19(14-23-20)24-18-7-4-11-26(12-10-18)15-16-5-3-6-17(13-16)21(22)27/h3,5-6,8-9,13-14,18,24H,4,7,10-12,15H2,1-2H3,(H2,22,27)/t18-/m0/s1.
What are the key properties of 3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide?
3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide has a molecular weight of 367.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methyl]benzamide is sourced from PubChem (CID 129333344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).