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

C21H37N5O — CID 111248291

IUPACN-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCN(C(C)C)C(C)C)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H37N5O/c1-7-22-21(24-14-15-26(16(2)3)17(4)5)23-13-12-19-8-10-20(11-9-19)25-18(6)27/h8-11,16-17H,7,12-15H2,1-6H3,(H,25,27)(H2,22,23,24)
InChIKeyKPRZVCFFKGHDSI-UHFFFAOYSA-N
MW375.56 g/mol
LogP2.86
Rot. Bonds10

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

N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111248291) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111248291
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC NameN-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCN(C(C)C)C(C)C)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H37N5O/c1-7-22-21(24-14-15-26(16(2)3)17(4)5)23-13-12-19-8-10-20(11-9-19)25-18(6)27/h8-11,16-17H,7,12-15H2,1-6H3,(H,25,27)(H2,22,23,24)
InChIKeyKPRZVCFFKGHDSI-UHFFFAOYSA-N
XLogP2.86
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.86
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'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111692085
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111246901
N-[4-[2-[[N-ethyl-N'-(5-methylhexyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111580133
N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451
N-[4-[2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111649352
N-[4-[2-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111344979
N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111628297
N-[4-[2-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111199705
N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111719576
2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365010

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111248291) is N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide is CCN/C(=N\CCN(C(C)C)C(C)C)NCCc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is KPRZVCFFKGHDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-7-22-21(24-14-15-26(16(2)3)17(4)5)23-13-12-19-8-10-20(11-9-19)25-18(6)27/h8-11,16-17H,7,12-15H2,1-6H3,(H,25,27)(H2,22,23,24).
What are the key properties of N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 375.56 g/mol, XLogP of 2.86, 10 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-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111248291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).