[4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone

C25H25N3O3 — CID 67183263

IUPAC[4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C25H25N3O3/c29-25(21-9-5-2-6-10-21)27-15-13-20(14-16-27)22-11-12-24(28(30)31)23(17-22)26-18-19-7-3-1-4-8-19/h1-12,17,20,26H,13-16,18H2
InChIKeyYAQGCMFZQJDSBZ-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.23
Rot. Bonds6

About [4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone

[4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone (PubChem CID 67183263) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is [4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone
PubChem CID67183263
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name[4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C25H25N3O3/c29-25(21-9-5-2-6-10-21)27-15-13-20(14-16-27)22-11-12-24(28(30)31)23(17-22)26-18-19-7-3-1-4-8-19/h1-12,17,20,26H,13-16,18H2
InChIKeyYAQGCMFZQJDSBZ-UHFFFAOYSA-N
XLogP5.23
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017
4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid
CID 119240010
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide
CID 67181627

Frequently Asked Questions

What is the IUPAC name of [4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone (CID 67183263) is [4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1.
What is the InChIKey of [4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone?
The InChIKey is YAQGCMFZQJDSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-25(21-9-5-2-6-10-21)27-15-13-20(14-16-27)22-11-12-24(28(30)31)23(17-22)26-18-19-7-3-1-4-8-19/h1-12,17,20,26H,13-16,18H2.
What are the key properties of [4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone?
[4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone has a molecular weight of 415.49 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 67183263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).