(E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one

C27H32N4O4 — CID 73330563

IUPAC(E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCc1ccccc1CN1CCN(C(=O)C2CCCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])C2)CC1
InChIInChI=1S/C27H32N4O4/c1-21-7-2-3-9-23(21)19-28-15-17-29(18-16-28)27(33)24-10-6-14-30(20-24)26(32)13-12-22-8-4-5-11-25(22)31(34)35/h2-5,7-9,11-13,24H,6,10,14-20H2,1H3/b13-12+
InChIKeyOBYDLOPPCMFXKW-OUKQBFOZSA-N
MW476.58 g/mol
LogP3.50
Rot. Bonds6

About (E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 73330563) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID73330563
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCc1ccccc1CN1CCN(C(=O)C2CCCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])C2)CC1
InChIInChI=1S/C27H32N4O4/c1-21-7-2-3-9-23(21)19-28-15-17-29(18-16-28)27(33)24-10-6-14-30(20-24)26(32)13-12-22-8-4-5-11-25(22)31(34)35/h2-5,7-9,11-13,24H,6,10,14-20H2,1H3/b13-12+
InChIKeyOBYDLOPPCMFXKW-OUKQBFOZSA-N
XLogP3.50
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 55813978
(E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 35272863
(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55673099
[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea
CID 51726244
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
[1-[(2-methylphenyl)methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43920515
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 29092944
(4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 7344095
(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 98479688
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 76923156

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (CID 73330563) is (E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is Cc1ccccc1CN1CCN(C(=O)C2CCCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])C2)CC1.
What is the InChIKey of (E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is OBYDLOPPCMFXKW-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-21-7-2-3-9-23(21)19-28-15-17-29(18-16-28)27(33)24-10-6-14-30(20-24)26(32)13-12-22-8-4-5-11-25(22)31(34)35/h2-5,7-9,11-13,24H,6,10,14-20H2,1H3/b13-12+.
What are the key properties of (E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 476.58 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 73330563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).