2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide

C29H42N6O2 — CID 53322175

IUPAC2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide
SMILESCN(C)[C@H]1CCN(CC(=O)Nc2ccc(Cc3ccc(NC(=O)CN4CC[C@H](N(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C29H42N6O2/c1-32(2)26-13-15-34(18-26)20-28(36)30-24-9-5-22(6-10-24)17-23-7-11-25(12-8-23)31-29(37)21-35-16-14-27(19-35)33(3)4/h5-12,26-27H,13-21H2,1-4H3,(H,30,36)(H,31,37)/t26-,27-/m0/s1
InChIKeyIZJZENQNXMUZRW-SVBPBHIXSA-N
MW506.70 g/mol
LogP2.43
Rot. Bonds10

About 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide

2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide (PubChem CID 53322175) has the molecular formula C29H42N6O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide
PubChem CID53322175
Molecular FormulaC29H42N6O2
Molecular Weight506.70 g/mol
Exact Mass506.34
IUPAC Name2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide
SMILESCN(C)[C@H]1CCN(CC(=O)Nc2ccc(Cc3ccc(NC(=O)CN4CC[C@H](N(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C29H42N6O2/c1-32(2)26-13-15-34(18-26)20-28(36)30-24-9-5-22(6-10-24)17-23-7-11-25(12-8-23)31-29(37)21-35-16-14-27(19-35)33(3)4/h5-12,26-27H,13-21H2,1-4H3,(H,30,36)(H,31,37)/t26-,27-/m0/s1
InChIKeyIZJZENQNXMUZRW-SVBPBHIXSA-N
XLogP2.43
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.70
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminophenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 63165957
N-(3-cyanophenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 63164005
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]acetamide
CID 131904290
N-(4-chlorophenyl)-2-[3-(methylamino)pyrrolidin-1-yl]acetamide
CID 81493727
N-(4-bromophenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 55169623
N-[(3,4-dichlorophenyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 124852047
N-(4-bromophenyl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62916119
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 62372251
N-(4-amino-2-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 63166002
4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 46802394
methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47286802
N-[4-(aminomethyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 16779543

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide?
The IUPAC name of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide (CID 53322175) is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide?
The canonical SMILES for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide is CN(C)[C@H]1CCN(CC(=O)Nc2ccc(Cc3ccc(NC(=O)CN4CC[C@H](N(C)C)C4)cc3)cc2)C1.
What is the InChIKey of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide?
The InChIKey is IZJZENQNXMUZRW-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H42N6O2/c1-32(2)26-13-15-34(18-26)20-28(36)30-24-9-5-22(6-10-24)17-23-7-11-25(12-8-23)31-29(37)21-35-16-14-27(19-35)33(3)4/h5-12,26-27H,13-21H2,1-4H3,(H,30,36)(H,31,37)/t26-,27-/m0/s1.
What are the key properties of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide?
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide has a molecular weight of 506.70 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-[[4-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide is sourced from PubChem (CID 53322175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).