N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide

C20H35N5O — CID 111246901

IUPACN-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C20H35N5O/c1-15(2)25(16(3)4)14-13-23-20(21-6)22-12-11-18-7-9-19(10-8-18)24-17(5)26/h7-10,15-16H,11-14H2,1-6H3,(H,24,26)(H2,21,22,23)
InChIKeyBRPJJVGTILRURD-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.47
Rot. Bonds9

About N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111246901) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111246901
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC NameN-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C20H35N5O/c1-15(2)25(16(3)4)14-13-23-20(21-6)22-12-11-18-7-9-19(10-8-18)24-17(5)26/h7-10,15-16H,11-14H2,1-6H3,(H,24,26)(H2,21,22,23)
InChIKeyBRPJJVGTILRURD-UHFFFAOYSA-N
XLogP2.47
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111248291
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111248775
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111692085
N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111171165
N-[4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111653524
N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111629421
N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 110965082
N-[4-[2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111622683
N-[4-[2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111937469
N-[4-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111173702
N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111390259

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111246901) is N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide is C/N=C(/NCCc1ccc(NC(C)=O)cc1)NCCN(C(C)C)C(C)C.
What is the InChIKey of N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is BRPJJVGTILRURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-15(2)25(16(3)4)14-13-23-20(21-6)22-12-11-18-7-9-19(10-8-18)24-17(5)26/h7-10,15-16H,11-14H2,1-6H3,(H,24,26)(H2,21,22,23).
What are the key properties of N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 361.53 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111246901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).