1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea

C17H28N4O3 — CID 25474622

IUPAC1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea
SMILESCCN(CC)[C@H](CNC(=O)Nc1ccccc1[N+](=O)[O-])CC(C)C
InChIInChI=1S/C17H28N4O3/c1-5-20(6-2)14(11-13(3)4)12-18-17(22)19-15-9-7-8-10-16(15)21(23)24/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyKRJBQAWLCVMEBI-AWEZNQCLSA-N
MW336.44 g/mol
LogP3.47
Rot. Bonds9

About 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea

1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea (PubChem CID 25474622) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea
PubChem CID25474622
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea
SMILESCCN(CC)[C@H](CNC(=O)Nc1ccccc1[N+](=O)[O-])CC(C)C
InChIInChI=1S/C17H28N4O3/c1-5-20(6-2)14(11-13(3)4)12-18-17(22)19-15-9-7-8-10-16(15)21(23)24/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyKRJBQAWLCVMEBI-AWEZNQCLSA-N
XLogP3.47
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(2-nitrophenyl)-3-propylurea
CID 31682023
2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858450
methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate
CID 7310670
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302700
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 55695385
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea
CID 108893161
(2R)-2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
CID 61012422

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea (CID 25474622) is 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea is CCN(CC)[C@H](CNC(=O)Nc1ccccc1[N+](=O)[O-])CC(C)C.
What is the InChIKey of 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea?
The InChIKey is KRJBQAWLCVMEBI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-5-20(6-2)14(11-13(3)4)12-18-17(22)19-15-9-7-8-10-16(15)21(23)24/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,18,19,22)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea?
1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea has a molecular weight of 336.44 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 25474622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).