1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea

C15H21N3O4 — CID 99716529

IUPAC1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)NCCOC1CCCC1
InChIInChI=1S/C15H21N3O4/c1-11-10-12(18(20)21)6-7-14(11)17-15(19)16-8-9-22-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9H2,1H3,(H2,16,17,19)
InChIKeyKCGJCBXGTPELMJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.98
Rot. Bonds6

About 1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea

1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea (PubChem CID 99716529) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea
PubChem CID99716529
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)NCCOC1CCCC1
InChIInChI=1S/C15H21N3O4/c1-11-10-12(18(20)21)6-7-14(11)17-15(19)16-8-9-22-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9H2,1H3,(H2,16,17,19)
InChIKeyKCGJCBXGTPELMJ-UHFFFAOYSA-N
XLogP2.98
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
N-(2-methyl-4-nitrophenyl)-2-piperidin-4-yloxyacetamide
CID 63876721
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
CID 60638880
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 60964997
(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 61178947
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide
CID 115671732
N-(2-methyl-4-nitrophenyl)piperidine-2-carboxamide
CID 43708505

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea?
The IUPAC name of 1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea (CID 99716529) is 1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea.
What is the SMILES notation for 1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea?
The canonical SMILES for 1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea is Cc1cc([N+](=O)[O-])ccc1NC(=O)NCCOC1CCCC1.
What is the InChIKey of 1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea?
The InChIKey is KCGJCBXGTPELMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-11-10-12(18(20)21)6-7-14(11)17-15(19)16-8-9-22-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9H2,1H3,(H2,16,17,19).
What are the key properties of 1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea?
1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea has a molecular weight of 307.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea is sourced from PubChem (CID 99716529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).