(2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide

C21H27N3O2 — CID 131950206

IUPAC(2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
SMILESCOc1ccc(C[C@H](N)C(=O)Nc2cccc(CN3CCCC3)c2)cc1
InChIInChI=1S/C21H27N3O2/c1-26-19-9-7-16(8-10-19)14-20(22)21(25)23-18-6-4-5-17(13-18)15-24-11-2-3-12-24/h4-10,13,20H,2-3,11-12,14-15,22H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyRVDDQYRKSGHECE-FQEVSTJZSA-N
MW353.47 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide

(2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide (PubChem CID 131950206) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
PubChem CID131950206
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
SMILESCOc1ccc(C[C@H](N)C(=O)Nc2cccc(CN3CCCC3)c2)cc1
InChIInChI=1S/C21H27N3O2/c1-26-19-9-7-16(8-10-19)14-20(22)21(25)23-18-6-4-5-17(13-18)15-24-11-2-3-12-24/h4-10,13,20H,2-3,11-12,14-15,22H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyRVDDQYRKSGHECE-FQEVSTJZSA-N
XLogP2.80
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 119902578
(2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 61178548
N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 44536805
2-(2-methoxyphenoxy)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131930532
(2S)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9130125
(E)-3-(3-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 34455096
2-amino-3-methoxy-N-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]propanamide;hydrochloride
CID 120987747
2-amino-3-methoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 81082842
2,6-dimethoxy-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 131909771
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247
1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119853121
6-methoxy-N-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 112821465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide (CID 131950206) is (2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide is COc1ccc(C[C@H](N)C(=O)Nc2cccc(CN3CCCC3)c2)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide?
The InChIKey is RVDDQYRKSGHECE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-26-19-9-7-16(8-10-19)14-20(22)21(25)23-18-6-4-5-17(13-18)15-24-11-2-3-12-24/h4-10,13,20H,2-3,11-12,14-15,22H2,1H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide?
(2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide has a molecular weight of 353.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 131950206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).