3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride

C17H29Cl2N3O — CID 120502898

IUPAC3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)NCc1cccc(CN2CCCC2)c1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-13(14(2)18)17(21)19-11-15-6-5-7-16(10-15)12-20-8-3-4-9-20;;/h5-7,10,13-14H,3-4,8-9,11-12,18H2,1-2H3,(H,19,21);2*1H
InChIKeyRKQZCASTSKDSJD-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.73
Rot. Bonds6

About 3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride

3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride (PubChem CID 120502898) has the molecular formula C17H29Cl2N3O and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
PubChem CID120502898
Molecular FormulaC17H29Cl2N3O
Molecular Weight362.35 g/mol
Exact Mass361.17
IUPAC Name3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)NCc1cccc(CN2CCCC2)c1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-13(14(2)18)17(21)19-11-15-6-5-7-16(10-15)12-20-8-3-4-9-20;;/h5-7,10,13-14H,3-4,8-9,11-12,18H2,1-2H3,(H,19,21);2*1H
InChIKeyRKQZCASTSKDSJD-UHFFFAOYSA-N
XLogP2.73
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide
CID 119867379
3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 120502633
2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 120669979
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119877008
(2R)-2-phenoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94099373
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
3-amino-2-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
CID 120502841
3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride
CID 120612373
2-(2-chlorophenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189350
2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119847246
2-cyclopentyl-2-phenyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 91794763

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride (CID 120502898) is 3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride is CC(N)C(C)C(=O)NCc1cccc(CN2CCCC2)c1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The InChIKey is RKQZCASTSKDSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.2ClH/c1-13(14(2)18)17(21)19-11-15-6-5-7-16(10-15)12-20-8-3-4-9-20;;/h5-7,10,13-14H,3-4,8-9,11-12,18H2,1-2H3,(H,19,21);2*1H.
What are the key properties of 3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride has a molecular weight of 362.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 120502898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).