[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea

C16H20N4O4 — CID 51726244

IUPAC[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea
SMILESNC(=O)NC[C@@H]1CCCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20N4O4/c17-16(22)18-10-12-4-3-9-19(11-12)15(21)8-7-13-5-1-2-6-14(13)20(23)24/h1-2,5-8,12H,3-4,9-11H2,(H3,17,18,22)/b8-7+/t12-/m0/s1
InChIKeyZPGBNUNLXXXMHP-GUOLPTJISA-N
MW332.36 g/mol
LogP1.51
Rot. Bonds5

About [(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea

[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea (PubChem CID 51726244) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is [(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea.

Molecular Properties

Compound Name[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea
PubChem CID51726244
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea
SMILESNC(=O)NC[C@@H]1CCCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20N4O4/c17-16(22)18-10-12-4-3-9-19(11-12)15(21)8-7-13-5-1-2-6-14(13)20(23)24/h1-2,5-8,12H,3-4,9-11H2,(H3,17,18,22)/b8-7+/t12-/m0/s1
InChIKeyZPGBNUNLXXXMHP-GUOLPTJISA-N
XLogP1.51
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate
CID 60621875
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 76923156
(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 98479688
(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 9235430
(E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 111460122
N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 55813978
(E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 73330563
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126793281
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 77104404
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea?
The IUPAC name of [(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea (CID 51726244) is [(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea.
What is the SMILES notation for [(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea?
The canonical SMILES for [(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea is NC(=O)NC[C@@H]1CCCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of [(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea?
The InChIKey is ZPGBNUNLXXXMHP-GUOLPTJISA-N. The full InChI is InChI=1S/C16H20N4O4/c17-16(22)18-10-12-4-3-9-19(11-12)15(21)8-7-13-5-1-2-6-14(13)20(23)24/h1-2,5-8,12H,3-4,9-11H2,(H3,17,18,22)/b8-7+/t12-/m0/s1.
What are the key properties of [(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea?
[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea has a molecular weight of 332.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea is sourced from PubChem (CID 51726244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).