1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea

C14H21ClN4O2 — CID 11426966

IUPAC1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea
SMILESCCCCC(N)C(=O)NNC(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-2-3-8-12(16)13(20)18-19-14(21)17-9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9,16H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyUTXDMDBNQGOSKJ-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.69
Rot. Bonds6

About 1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea

1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea (PubChem CID 11426966) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea
PubChem CID11426966
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea
SMILESCCCCC(N)C(=O)NNC(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-2-3-8-12(16)13(20)18-19-14(21)17-9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9,16H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyUTXDMDBNQGOSKJ-UHFFFAOYSA-N
XLogP1.69
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea
CID 58917814
2-amino-N-[(2-ethylphenyl)methyl]hexanamide
CID 64682652
2-amino-N-[(2-bromophenyl)methyl]hexanamide
CID 61402483
(2S)-2-amino-N-(2-chlorophenyl)hexanamide
CID 103830834
2-amino-N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]pentanamide
CID 119333070
2-amino-N-[(2-chlorophenyl)methyl]-N-methylhexanamide
CID 54869039
1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea
CID 58917863
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
1-(2-aminobutanoylamino)-3-[(2-chloro-6-fluorophenyl)methyl]urea
CID 11381118
N-[(2-chlorophenyl)methyl]tetradecanamide
CID 54789460
2-amino-N-[(4-bromo-2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 119306106
4-amino-N-[(2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 120558722

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea?
The IUPAC name of 1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea (CID 11426966) is 1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea?
The canonical SMILES for 1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea is CCCCC(N)C(=O)NNC(=O)NCc1ccccc1Cl.
What is the InChIKey of 1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea?
The InChIKey is UTXDMDBNQGOSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-2-3-8-12(16)13(20)18-19-14(21)17-9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9,16H2,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea?
1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea has a molecular weight of 312.80 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea is sourced from PubChem (CID 11426966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).