4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide

C23H31N5O — CID 111924021

IUPAC4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C23H31N5O/c1-4-25-23(26-15-18-7-9-19(10-8-18)22(29)24-3)27-20-13-14-28(16-20)21-11-5-17(2)6-12-21/h5-12,20H,4,13-16H2,1-3H3,(H,24,29)(H2,25,26,27)
InChIKeyOLJNRNGFMSMARN-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.69
Rot. Bonds6

About 4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide

4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111924021) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111924021
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C23H31N5O/c1-4-25-23(26-15-18-7-9-19(10-8-18)22(29)24-3)27-20-13-14-28(16-20)21-11-5-17(2)6-12-21/h5-12,20H,4,13-16H2,1-3H3,(H,24,29)(H2,25,26,27)
InChIKeyOLJNRNGFMSMARN-UHFFFAOYSA-N
XLogP2.69
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111923421
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111923940
N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111923763
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111909913
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111924053
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111924339
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide (CID 111924021) is 4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is OLJNRNGFMSMARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-4-25-23(26-15-18-7-9-19(10-8-18)22(29)24-3)27-20-13-14-28(16-20)21-11-5-17(2)6-12-21/h5-12,20H,4,13-16H2,1-3H3,(H,24,29)(H2,25,26,27).
What are the key properties of 4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide?
4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 393.54 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111924021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).