N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane

C18H24N4O — CID 160904181

IUPACN-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane
SMILESC.Nc1ccccc1NC(=O)c1ccc(N[C@H]2CCNC2)cc1
InChIInChI=1S/C17H20N4O.CH4/c18-15-3-1-2-4-16(15)21-17(22)12-5-7-13(8-6-12)20-14-9-10-19-11-14;/h1-8,14,19-20H,9-11,18H2,(H,21,22);1H4/t14-;/m0./s1
InChIKeySPXFFEFXXHDMMA-UQKRIMTDSA-N
MW312.42 g/mol
LogP2.93
Rot. Bonds4

About N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane

N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane (PubChem CID 160904181) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane
PubChem CID160904181
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC NameN-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane
SMILESC.Nc1ccccc1NC(=O)c1ccc(N[C@H]2CCNC2)cc1
InChIInChI=1S/C17H20N4O.CH4/c18-15-3-1-2-4-16(15)21-17(22)12-5-7-13(8-6-12)20-14-9-10-19-11-14;/h1-8,14,19-20H,9-11,18H2,(H,21,22);1H4/t14-;/m0./s1
InChIKeySPXFFEFXXHDMMA-UQKRIMTDSA-N
XLogP2.93
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pyrrolidin-3-yl N-[4-[(2-aminophenyl)carbamoyl]phenyl]carbamate
CID 67430633
N-cyclopropyl-4-(pyrrolidin-3-ylamino)benzamide
CID 79724165
N-methyl-4-(pyrrolidin-3-ylamino)benzamide
CID 79723972
N-(2-aminophenyl)-4-[[1-(cyclopropylmethyl)azepan-4-yl]amino]benzamide;methane
CID 157178118
N-(2-aminophenyl)-4-(hydroxyamino)benzamide
CID 155418611
4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
4-N-(2-aminophenyl)-1-N-(cyclopropylmethyl)benzene-1,4-dicarboxamide
CID 10380630
N-(2-aminophenyl)-4-hydroxybenzamide;ethane
CID 145225833
2-[2-(pyrrolidin-3-ylamino)phenyl]acetamide
CID 79731342
2-benzamido-N-piperidin-4-ylbenzamide
CID 119388442
4-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79685775

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane?
The IUPAC name of N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane (CID 160904181) is N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane?
The canonical SMILES for N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane is C.Nc1ccccc1NC(=O)c1ccc(N[C@H]2CCNC2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane?
The InChIKey is SPXFFEFXXHDMMA-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H20N4O.CH4/c18-15-3-1-2-4-16(15)21-17(22)12-5-7-13(8-6-12)20-14-9-10-19-11-14;/h1-8,14,19-20H,9-11,18H2,(H,21,22);1H4/t14-;/m0./s1.
What are the key properties of N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane?
N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane has a molecular weight of 312.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane is sourced from PubChem (CID 160904181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).