N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide

C19H24N4O4 — CID 41355631

IUPACN-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESC[C@@H](CCc1ccco1)NC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H24N4O4/c1-15(4-9-18-3-2-14-27-18)20-19(24)22-12-10-21(11-13-22)16-5-7-17(8-6-16)23(25)26/h2-3,5-8,14-15H,4,9-13H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyUIQZUMKJFUIQJC-HNNXBMFYSA-N
MW372.43 g/mol
LogP3.04
Rot. Bonds6

About N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide

N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 41355631) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID41355631
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC NameN-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESC[C@@H](CCc1ccco1)NC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H24N4O4/c1-15(4-9-18-3-2-14-27-18)20-19(24)22-12-10-21(11-13-22)16-5-7-17(8-6-16)23(25)26/h2-3,5-8,14-15H,4,9-13H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyUIQZUMKJFUIQJC-HNNXBMFYSA-N
XLogP3.04
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(3R)-1-[4-(furan-2-yl)butan-2-ylcarbamoyl]piperidine-3-carboxylic acid
CID 81128264
4-(furan-2-yl)-N-[2-(4-nitrophenyl)ethyl]butan-2-amine
CID 61221200
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 94975757
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate
CID 71849959
N-(2-ethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3824217
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
N-[4-(furan-2-yl)butan-2-yl]-5-nitrothiophene-2-carboxamide
CID 18162486
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 41127294
1-[4-[4-(furan-2-yl)butan-2-ylamino]piperidin-1-yl]ethanone
CID 43224097

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 41355631) is N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide is C[C@@H](CCc1ccco1)NC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is UIQZUMKJFUIQJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-15(4-9-18-3-2-14-27-18)20-19(24)22-12-10-21(11-13-22)16-5-7-17(8-6-16)23(25)26/h2-3,5-8,14-15H,4,9-13H2,1H3,(H,20,24)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 41355631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).