2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide

C24H39N5O2 — CID 111347163

IUPAC2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1cccc(C(CN/C(=N\CC(=O)N(C)C)NC2CCCCC2)N2CCCC2)c1
InChIInChI=1S/C24H39N5O2/c1-28(2)23(30)18-26-24(27-20-11-5-4-6-12-20)25-17-22(29-14-7-8-15-29)19-10-9-13-21(16-19)31-3/h9-10,13,16,20,22H,4-8,11-12,14-15,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyNGXYGYQGTYAFQN-UHFFFAOYSA-N
MW429.61 g/mol
LogP2.79
Rot. Bonds8

About 2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111347163) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111347163
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC Name2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1cccc(C(CN/C(=N\CC(=O)N(C)C)NC2CCCCC2)N2CCCC2)c1
InChIInChI=1S/C24H39N5O2/c1-28(2)23(30)18-26-24(27-20-11-5-4-6-12-20)25-17-22(29-14-7-8-15-29)19-10-9-13-21(16-19)31-3/h9-10,13,16,20,22H,4-8,11-12,14-15,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyNGXYGYQGTYAFQN-UHFFFAOYSA-N
XLogP2.79
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[(cyclopentylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111841932
2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841779
2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111907349
1-cyclopentyl-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110991711
2-[[(cyclopentylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841034
2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841665
2-[[(cyclohexylamino)-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110034585
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
2-[[(cyclopentylamino)-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111841624
2-[[(cyclopentylamino)-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110036519
2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111291801
3-cyclohexyl-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 43005794

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 111347163) is 2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide is COc1cccc(C(CN/C(=N\CC(=O)N(C)C)NC2CCCCC2)N2CCCC2)c1.
What is the InChIKey of 2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is NGXYGYQGTYAFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c1-28(2)23(30)18-26-24(27-20-11-5-4-6-12-20)25-17-22(29-14-7-8-15-29)19-10-9-13-21(16-19)31-3/h9-10,13,16,20,22H,4-8,11-12,14-15,17-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 429.61 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111347163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).