N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide

C27H31N5O2 — CID 174689348

IUPACN-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide
SMILESCN(C)CC(=O)N[C@H]1CCN(c2ccc(C(=O)Nc3cc(N)ccc3-c3ccccc3)cc2)C1
InChIInChI=1S/C27H31N5O2/c1-31(2)18-26(33)29-22-14-15-32(17-22)23-11-8-20(9-12-23)27(34)30-25-16-21(28)10-13-24(25)19-6-4-3-5-7-19/h3-13,16,22H,14-15,17-18,28H2,1-2H3,(H,29,33)(H,30,34)/t22-/m0/s1
InChIKeyGMKMMVYNIGJLDM-QFIPXVFZSA-N
MW457.58 g/mol
LogP3.44
Rot. Bonds7

About N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide

N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide (PubChem CID 174689348) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide
PubChem CID174689348
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide
SMILESCN(C)CC(=O)N[C@H]1CCN(c2ccc(C(=O)Nc3cc(N)ccc3-c3ccccc3)cc2)C1
InChIInChI=1S/C27H31N5O2/c1-31(2)18-26(33)29-22-14-15-32(17-22)23-11-8-20(9-12-23)27(34)30-25-16-21(28)10-13-24(25)19-6-4-3-5-7-19/h3-13,16,22H,14-15,17-18,28H2,1-2H3,(H,29,33)(H,30,34)/t22-/m0/s1
InChIKeyGMKMMVYNIGJLDM-QFIPXVFZSA-N
XLogP3.44
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide
CID 174677274
N-(5-amino-2-phenylphenyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]benzamide
CID 174689316
N-(5-amino-2-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 174590628
N-(5-amino-2-phenylphenyl)-4-(hydroxymethyl)benzamide
CID 174575864
N-(2-amino-5-phenylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
CID 59737305
N-(2-amino-5-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59737562
N-(5-amino-2-phenylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide
CID 174575983
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide
CID 58866504
2-[methyl(propan-2-yl)amino]-N-(1-phenylpiperidin-3-yl)acetamide
CID 136526077
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid
CID 69299626
N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide
CID 25071026
1,1-dimethyl-3-(1-phenylpyrrolidin-3-yl)urea
CID 110459954

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide?
The IUPAC name of N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide (CID 174689348) is N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide is CN(C)CC(=O)N[C@H]1CCN(c2ccc(C(=O)Nc3cc(N)ccc3-c3ccccc3)cc2)C1.
What is the InChIKey of N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide?
The InChIKey is GMKMMVYNIGJLDM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-31(2)18-26(33)29-22-14-15-32(17-22)23-11-8-20(9-12-23)27(34)30-25-16-21(28)10-13-24(25)19-6-4-3-5-7-19/h3-13,16,22H,14-15,17-18,28H2,1-2H3,(H,29,33)(H,30,34)/t22-/m0/s1.
What are the key properties of N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide?
N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide has a molecular weight of 457.58 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-phenylphenyl)-4-[(3S)-3-[[2-(dimethylamino)acetyl]amino]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 174689348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).