1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

C20H35N5O2 — CID 111240829

IUPAC1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C20H35N5O2/c1-5-6-13-27-14-7-12-22-19(21-4)23-15-17-8-10-18(11-9-17)25-20(26)24-16(2)3/h8-11,16H,5-7,12-15H2,1-4H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyDVAVCEUUAIREBD-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.09
Rot. Bonds11

About 1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111240829) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111240829
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Name1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C20H35N5O2/c1-5-6-13-27-14-7-12-22-19(21-4)23-15-17-8-10-18(11-9-17)25-20(26)24-16(2)3/h8-11,16H,5-7,12-15H2,1-4H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyDVAVCEUUAIREBD-UHFFFAOYSA-N
XLogP3.09
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111407016
1-[4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111393210
1-[4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111626241
1-(3-butoxypropyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111238965
1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
N-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111406250
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009
2-methyl-N-[4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111401643
1-[4-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111678808
1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111640581
1-[4-[[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111363080

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111240829) is 1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is CCCCOCCCN/C(=N\C)NCc1ccc(NC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is DVAVCEUUAIREBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-5-6-13-27-14-7-12-22-19(21-4)23-15-17-8-10-18(11-9-17)25-20(26)24-16(2)3/h8-11,16H,5-7,12-15H2,1-4H3,(H2,21,22,23)(H2,24,25,26).
What are the key properties of 1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 377.53 g/mol, XLogP of 3.09, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111240829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).