2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide

C21H37N5O — CID 111691470

IUPAC2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC(=O)NCCc1ccccc1
InChIInChI=1S/C21H37N5O/c1-17(2)26(18(3)4)15-9-13-24-21(22-5)25-16-20(27)23-14-12-19-10-7-6-8-11-19/h6-8,10-11,17-18H,9,12-16H2,1-5H3,(H,23,27)(H2,22,24,25)
InChIKeyYAPFCCQETNRCKZ-UHFFFAOYSA-N
MW375.56 g/mol
LogP2.02
Rot. Bonds11

About 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide

2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide (PubChem CID 111691470) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
PubChem CID111691470
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC(=O)NCCc1ccccc1
InChIInChI=1S/C21H37N5O/c1-17(2)26(18(3)4)15-9-13-24-21(22-5)25-16-20(27)23-14-12-19-10-7-6-8-11-19/h6-8,10-11,17-18H,9,12-16H2,1-5H3,(H,23,27)(H2,22,24,25)
InChIKeyYAPFCCQETNRCKZ-UHFFFAOYSA-N
XLogP2.02
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.02
H-Bond Donors ≤ 53
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

2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111149751
2-[(N'-methyl-N-propylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111226914
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111970962
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111223424
1-[3-(dimethylamino)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135588
2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111400361
2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111948604
2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111677918
N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111246901
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111692354
2-methyl-N-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111199142
2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111588914

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide (CID 111691470) is 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide is C/N=C(\NCCCN(C(C)C)C(C)C)NCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The InChIKey is YAPFCCQETNRCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-17(2)26(18(3)4)15-9-13-24-21(22-5)25-16-20(27)23-14-12-19-10-7-6-8-11-19/h6-8,10-11,17-18H,9,12-16H2,1-5H3,(H,23,27)(H2,22,24,25).
What are the key properties of 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide has a molecular weight of 375.56 g/mol, XLogP of 2.02, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 111691470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).