1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea

C18H31N5O — CID 111159137

IUPAC1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCCCN(C)/C(=N\C)NCc1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C18H31N5O/c1-6-7-12-23(5)17(19-4)20-13-15-8-10-16(11-9-15)22-18(24)21-14(2)3/h8-11,14H,6-7,12-13H2,1-5H3,(H,19,20)(H2,21,22,24)
InChIKeyDGTDKXFBTUDOHP-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.02
Rot. Bonds7

About 1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111159137) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111159137
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCCCN(C)/C(=N\C)NCc1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C18H31N5O/c1-6-7-12-23(5)17(19-4)20-13-15-8-10-16(11-9-15)22-18(24)21-14(2)3/h8-11,14H,6-7,12-13H2,1-5H3,(H,19,20)(H2,21,22,24)
InChIKeyDGTDKXFBTUDOHP-UHFFFAOYSA-N
XLogP3.02
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111159827
1-[4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109425051
1-[4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111286432
1-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109457015
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111240829
1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
N-benzyl-2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 111158585
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009
1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111158056
N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111159717
1-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109444190

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea (CID 111159137) is 1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea is CCCCN(C)/C(=N\C)NCc1ccc(NC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is DGTDKXFBTUDOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-6-7-12-23(5)17(19-4)20-13-15-8-10-16(11-9-15)22-18(24)21-14(2)3/h8-11,14H,6-7,12-13H2,1-5H3,(H,19,20)(H2,21,22,24).
What are the key properties of 1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 333.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111159137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).