1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea

C14H21N5O3 — CID 166386334

IUPAC1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea
SMILESCCCCNC(=O)Nc1cc(C(=O)NNC(N)=O)ccc1C
InChIInChI=1S/C14H21N5O3/c1-3-4-7-16-14(22)17-11-8-10(6-5-9(11)2)12(20)18-19-13(15)21/h5-6,8H,3-4,7H2,1-2H3,(H,18,20)(H3,15,19,21)(H2,16,17,22)
InChIKeyYACMWHYMOKMLBB-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.23
Rot. Bonds5

About 1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea

1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea (PubChem CID 166386334) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea
PubChem CID166386334
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea
SMILESCCCCNC(=O)Nc1cc(C(=O)NNC(N)=O)ccc1C
InChIInChI=1S/C14H21N5O3/c1-3-4-7-16-14(22)17-11-8-10(6-5-9(11)2)12(20)18-19-13(15)21/h5-6,8H,3-4,7H2,1-2H3,(H,18,20)(H3,15,19,21)(H2,16,17,22)
InChIKeyYACMWHYMOKMLBB-UHFFFAOYSA-N
XLogP1.23
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide
CID 47223827
1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 115670789
1-(4-amino-2-methylphenyl)-3-butylurea
CID 28785624
3-(carbamothioylamino)-4-methyl-N-propylbenzamide
CID 169356590
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea
CID 107808646
3-(butylamino)-N,4-dimethylbenzamide
CID 43726955
N-ethyl-3-[3-(2-methoxyphenyl)propylcarbamoylamino]-4-methylbenzamide
CID 118762164
N'-butyl-3,4-dimethylbenzohydrazide
CID 162213335
3-acetamido-N-ethyl-4-methylbenzamide
CID 47211029
1-[5-(aminomethyl)-2-methylphenyl]-3-propylurea
CID 62104342

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea?
The IUPAC name of 1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea (CID 166386334) is 1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea.
What is the SMILES notation for 1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea?
The canonical SMILES for 1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea is CCCCNC(=O)Nc1cc(C(=O)NNC(N)=O)ccc1C.
What is the InChIKey of 1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea?
The InChIKey is YACMWHYMOKMLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-3-4-7-16-14(22)17-11-8-10(6-5-9(11)2)12(20)18-19-13(15)21/h5-6,8H,3-4,7H2,1-2H3,(H,18,20)(H3,15,19,21)(H2,16,17,22).
What are the key properties of 1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea?
1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea has a molecular weight of 307.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea is sourced from PubChem (CID 166386334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).