3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride

C22H32Cl2N4O — CID 119846505

IUPAC3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride
SMILESCC(C(=O)NCc1ccc(N2CCCCCC2)nc1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C22H30N4O.2ClH/c1-17(21(23)19-9-5-4-6-10-19)22(27)25-16-18-11-12-20(24-15-18)26-13-7-2-3-8-14-26;;/h4-6,9-12,15,17,21H,2-3,7-8,13-14,16,23H2,1H3,(H,25,27);2*1H
InChIKeyHGAOCSOTQVLHBL-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.26
Rot. Bonds6

About 3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride

3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride (PubChem CID 119846505) has the molecular formula C22H32Cl2N4O and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride
PubChem CID119846505
Molecular FormulaC22H32Cl2N4O
Molecular Weight439.43 g/mol
Exact Mass438.20
IUPAC Name3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride
SMILESCC(C(=O)NCc1ccc(N2CCCCCC2)nc1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C22H30N4O.2ClH/c1-17(21(23)19-9-5-4-6-10-19)22(27)25-16-18-11-12-20(24-15-18)26-13-7-2-3-8-14-26;;/h4-6,9-12,15,17,21H,2-3,7-8,13-14,16,23H2,1H3,(H,25,27);2*1H
InChIKeyHGAOCSOTQVLHBL-UHFFFAOYSA-N
XLogP4.26
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-phenyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 119399543
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624
2-phenylmethoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 55745613
2-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 46598711
3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride
CID 120504383
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea
CID 60546666
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56514621
2-methyl-3-(methylamino)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119399590
2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylpropanamide;trihydrochloride
CID 119901240
1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55739594
6-(1-phenylethoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 47054518
1-[(6-piperidin-1-yl-3-pyridinyl)methyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 55747084

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride (CID 119846505) is 3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride is CC(C(=O)NCc1ccc(N2CCCCCC2)nc1)C(N)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride?
The InChIKey is HGAOCSOTQVLHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.2ClH/c1-17(21(23)19-9-5-4-6-10-19)22(27)25-16-18-11-12-20(24-15-18)26-13-7-2-3-8-14-26;;/h4-6,9-12,15,17,21H,2-3,7-8,13-14,16,23H2,1H3,(H,25,27);2*1H.
What are the key properties of 3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride?
3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride has a molecular weight of 439.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119846505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).