N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine

C19H23N5O2 — CID 133273122

IUPACN-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1Nc1cccc(N2CCN(CC3CC3)CC2)c1
InChIInChI=1S/C19H23N5O2/c25-24(26)18-5-2-8-20-19(18)21-16-3-1-4-17(13-16)23-11-9-22(10-12-23)14-15-6-7-15/h1-5,8,13,15H,6-7,9-12,14H2,(H,20,21)
InChIKeyWJEXUOFLAPHGBZ-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.27
Rot. Bonds6

About N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine

N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine (PubChem CID 133273122) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine
PubChem CID133273122
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC NameN-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1Nc1cccc(N2CCN(CC3CC3)CC2)c1
InChIInChI=1S/C19H23N5O2/c25-24(26)18-5-2-8-20-19(18)21-16-3-1-4-17(13-16)23-11-9-22(10-12-23)14-15-6-7-15/h1-5,8,13,15H,6-7,9-12,14H2,(H,20,21)
InChIKeyWJEXUOFLAPHGBZ-UHFFFAOYSA-N
XLogP3.27
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-5-nitropyridin-2-amine
CID 133273120
N-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-nitropyridin-2-amine
CID 18967507
3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine
CID 42950464
3-[4-(cyclopentylmethyl)piperazin-1-yl]aniline
CID 61344824
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]hexa-2,4-dienamide
CID 76869763
[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014298
(2R)-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]piperidine-2-carboxamide
CID 119902654
3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine
CID 67995022
(2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride
CID 119902669
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]pyrrolidine-3-carboxamide
CID 119902694
2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133277273

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine (CID 133273122) is N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1Nc1cccc(N2CCN(CC3CC3)CC2)c1.
What is the InChIKey of N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine?
The InChIKey is WJEXUOFLAPHGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c25-24(26)18-5-2-8-20-19(18)21-16-3-1-4-17(13-16)23-11-9-22(10-12-23)14-15-6-7-15/h1-5,8,13,15H,6-7,9-12,14H2,(H,20,21).
What are the key properties of N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine?
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine has a molecular weight of 353.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133273122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).