[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid

C15H20N4O5 — CID 122702883

IUPAC[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid
SMILESCCNc1ccc(C(=O)N2CCCC(NC(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O5/c1-2-16-12-6-5-10(8-13(12)19(23)24)14(20)18-7-3-4-11(9-18)17-15(21)22/h5-6,8,11,16-17H,2-4,7,9H2,1H3,(H,21,22)
InChIKeyFPOQWJXUCSEDEN-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.90
Rot. Bonds5

About [1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid

[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid (PubChem CID 122702883) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is [1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid
PubChem CID122702883
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Name[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid
SMILESCCNc1ccc(C(=O)N2CCCC(NC(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O5/c1-2-16-12-6-5-10(8-13(12)19(23)24)14(20)18-7-3-4-11(9-18)17-15(21)22/h5-6,8,11,16-17H,2-4,7,9H2,1H3,(H,21,22)
InChIKeyFPOQWJXUCSEDEN-UHFFFAOYSA-N
XLogP1.90
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
CID 62165238
[1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 139433921
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62941605
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4607813
[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358178
N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide
CID 86853932
4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
CID 61478265
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate
CID 158069506
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671

Frequently Asked Questions

What is the IUPAC name of [1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid (CID 122702883) is [1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid is CCNc1ccc(C(=O)N2CCCC(NC(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of [1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid?
The InChIKey is FPOQWJXUCSEDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5/c1-2-16-12-6-5-10(8-13(12)19(23)24)14(20)18-7-3-4-11(9-18)17-15(21)22/h5-6,8,11,16-17H,2-4,7,9H2,1H3,(H,21,22).
What are the key properties of [1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid?
[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid has a molecular weight of 336.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 122702883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).