2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C22H35N5O2 — CID 111291801

IUPAC2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C22H35N5O2/c1-17(2)14-23-22(25-16-21(28)26(3)4)24-15-20(27-12-6-7-13-27)18-8-10-19(29-5)11-9-18/h8-11,20H,1,6-7,12-16H2,2-5H3,(H2,23,24,25)
InChIKeyWBJYDZIILAKDNI-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.03
Rot. Bonds9

About 2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111291801) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111291801
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C22H35N5O2/c1-17(2)14-23-22(25-16-21(28)26(3)4)24-15-20(27-12-6-7-13-27)18-8-10-19(29-5)11-9-18/h8-11,20H,1,6-7,12-16H2,2-5H3,(H2,23,24,25)
InChIKeyWBJYDZIILAKDNI-UHFFFAOYSA-N
XLogP2.03
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.03
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
CID 111326314
2-[[ethylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111310060
2-[[butylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111309202
2-[[butylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111309201
3-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111308867
2-[[(cyclopentylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111841932
2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111347163
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 111622652
N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111309049
2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111762147
2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111907349

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111291801) is 2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=C(C)CN/C(=N\CC(=O)N(C)C)NCC(c1ccc(OC)cc1)N1CCCC1.
What is the InChIKey of 2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is WBJYDZIILAKDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-17(2)14-23-22(25-16-21(28)26(3)4)24-15-20(27-12-6-7-13-27)18-8-10-19(29-5)11-9-18/h8-11,20H,1,6-7,12-16H2,2-5H3,(H2,23,24,25).
What are the key properties of 2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 401.56 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111291801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).