2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile

C20H23N5O2 — CID 86630875

IUPAC2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile
SMILESCc1c(C#N)c(N)c([N+](=O)[O-])c(N2CC[C@H](N(C)C)C2)c1-c1ccccc1
InChIInChI=1S/C20H23N5O2/c1-13-16(11-21)18(22)20(25(26)27)19(17(13)14-7-5-4-6-8-14)24-10-9-15(12-24)23(2)3/h4-8,15H,9-10,12,22H2,1-3H3/t15-/m0/s1
InChIKeyILBXNFVEGBDPLL-HNNXBMFYSA-N
MW365.44 g/mol
LogP3.16
Rot. Bonds4

About 2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile

2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile (PubChem CID 86630875) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile.

Molecular Properties

Compound Name2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile
PubChem CID86630875
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile
SMILESCc1c(C#N)c(N)c([N+](=O)[O-])c(N2CC[C@H](N(C)C)C2)c1-c1ccccc1
InChIInChI=1S/C20H23N5O2/c1-13-16(11-21)18(22)20(25(26)27)19(17(13)14-7-5-4-6-8-14)24-10-9-15(12-24)23(2)3/h4-8,15H,9-10,12,22H2,1-3H3/t15-/m0/s1
InChIKeyILBXNFVEGBDPLL-HNNXBMFYSA-N
XLogP3.16
TPSA99.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 52943291
cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584519
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584980
4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 86630843
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 69195008
3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
CID 90839350
6-(3-aminophenyl)-2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 51042118
5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonitrile
CID 69446941
2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile
CID 104716729
N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine
CID 80828406
3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-2,4-dicarbonitrile
CID 103421966
2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68999509

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile?
The IUPAC name of 2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile (CID 86630875) is 2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile.
What is the SMILES notation for 2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile?
The canonical SMILES for 2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile is Cc1c(C#N)c(N)c([N+](=O)[O-])c(N2CC[C@H](N(C)C)C2)c1-c1ccccc1.
What is the InChIKey of 2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile?
The InChIKey is ILBXNFVEGBDPLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13-16(11-21)18(22)20(25(26)27)19(17(13)14-7-5-4-6-8-14)24-10-9-15(12-24)23(2)3/h4-8,15H,9-10,12,22H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile?
2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile has a molecular weight of 365.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methyl-3-nitro-5-phenylbenzonitrile is sourced from PubChem (CID 86630875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).