1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea

C17H27N5O4 — CID 20768387

IUPAC1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea
SMILESCCCCNC(=O)NC(NC(=O)NCCCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H27N5O4/c1-3-5-11-18-16(23)20-15(21-17(24)19-12-6-4-2)13-7-9-14(10-8-13)22(25)26/h7-10,15H,3-6,11-12H2,1-2H3,(H2,18,20,23)(H2,19,21,24)
InChIKeyPJAIKFNBDFTGFM-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.79
Rot. Bonds10

About 1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea

1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea (PubChem CID 20768387) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea
PubChem CID20768387
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea
SMILESCCCCNC(=O)NC(NC(=O)NCCCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H27N5O4/c1-3-5-11-18-16(23)20-15(21-17(24)19-12-6-4-2)13-7-9-14(10-8-13)22(25)26/h7-10,15H,3-6,11-12H2,1-2H3,(H2,18,20,23)(H2,19,21,24)
InChIKeyPJAIKFNBDFTGFM-UHFFFAOYSA-N
XLogP2.79
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-(4-nitrophenyl)dodecylcarbamic acid
CID 170428309
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
2-(4-nitrophenyl)heptanoic acid
CID 18177956
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
(2R)-2-fluoro-N-[(1S)-1-(4-nitrophenyl)ethyl]hexanamide
CID 22805184
1-hexan-2-yl-4-nitrobenzene
CID 57119541
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea?
The IUPAC name of 1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea (CID 20768387) is 1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea?
The canonical SMILES for 1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea is CCCCNC(=O)NC(NC(=O)NCCCC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea?
The InChIKey is PJAIKFNBDFTGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-3-5-11-18-16(23)20-15(21-17(24)19-12-6-4-2)13-7-9-14(10-8-13)22(25)26/h7-10,15H,3-6,11-12H2,1-2H3,(H2,18,20,23)(H2,19,21,24).
What are the key properties of 1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea?
1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea has a molecular weight of 365.43 g/mol, XLogP of 2.79, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea is sourced from PubChem (CID 20768387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).