2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide

C23H38N4O3 — CID 110034221

IUPAC2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCOCCOCc1ccccc1)NC1CCCCC1
InChIInChI=1S/C23H38N4O3/c1-27(2)22(28)18-25-23(26-21-12-7-4-8-13-21)24-14-9-15-29-16-17-30-19-20-10-5-3-6-11-20/h3,5-6,10-11,21H,4,7-9,12-19H2,1-2H3,(H2,24,25,26)
InChIKeyHJEMSLNCRQOITB-UHFFFAOYSA-N
MW418.58 g/mol
LogP2.57
Rot. Bonds12

About 2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110034221) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110034221
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCOCCOCc1ccccc1)NC1CCCCC1
InChIInChI=1S/C23H38N4O3/c1-27(2)22(28)18-25-23(26-21-12-7-4-8-13-21)24-14-9-15-29-16-17-30-19-20-10-5-3-6-11-20/h3,5-6,10-11,21H,4,7-9,12-19H2,1-2H3,(H2,24,25,26)
InChIKeyHJEMSLNCRQOITB-UHFFFAOYSA-N
XLogP2.57
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]acetamide
CID 110036209
2-[[ethylamino-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035703
2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110034687
2-[[(3-butoxypropylamino)-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111841524
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]acetamide
CID 110034229
2-[[(cyclopentylamino)-(4-ethoxybutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842506
2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751590
2-[[(cyclohexylamino)-(pentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111128977
2-[[(cyclopentylamino)-(2-ethoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842470
2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040960
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862957

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110034221) is 2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCCOCCOCc1ccccc1)NC1CCCCC1.
What is the InChIKey of 2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is HJEMSLNCRQOITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-27(2)22(28)18-25-23(26-21-12-7-4-8-13-21)24-14-9-15-29-16-17-30-19-20-10-5-3-6-11-20/h3,5-6,10-11,21H,4,7-9,12-19H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 418.58 g/mol, XLogP of 2.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110034221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).