4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile

C20H22N4O3 — CID 2766123

IUPAC4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2ccccc2N2CCC(CO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O3/c21-12-16-5-6-18(20(11-16)24(26)27)22-13-17-3-1-2-4-19(17)23-9-7-15(14-25)8-10-23/h1-6,11,15,22,25H,7-10,13-14H2
InChIKeyXMJUINCFHKBDGS-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.29
Rot. Bonds6

About 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile

4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile (PubChem CID 2766123) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile
PubChem CID2766123
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2ccccc2N2CCC(CO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O3/c21-12-16-5-6-18(20(11-16)24(26)27)22-13-17-3-1-2-4-19(17)23-9-7-15(14-25)8-10-23/h1-6,11,15,22,25H,7-10,13-14H2
InChIKeyXMJUINCFHKBDGS-UHFFFAOYSA-N
XLogP3.29
TPSA102.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile
CID 133270552
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
[1-[2-[[[2-chloro-7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 11123536
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide
CID 133439652
[1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 139838757
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
CID 27818192
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
[1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 139838763
4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile
CID 133479013

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile (CID 2766123) is 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile is N#Cc1ccc(NCc2ccccc2N2CCC(CO)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile?
The InChIKey is XMJUINCFHKBDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c21-12-16-5-6-18(20(11-16)24(26)27)22-13-17-3-1-2-4-19(17)23-9-7-15(14-25)8-10-23/h1-6,11,15,22,25H,7-10,13-14H2.
What are the key properties of 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile?
4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile has a molecular weight of 366.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 2766123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).