N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide

C25H35N5O — CID 111923763

IUPACN-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C25H35N5O/c1-5-26-25(27-16-20-8-10-21(11-9-20)28-24(31)18(2)3)29-22-14-15-30(17-22)23-12-6-19(4)7-13-23/h6-13,18,22H,5,14-17H2,1-4H3,(H,28,31)(H2,26,27,29)
InChIKeyHFYIHEQYCAUUPQ-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.92
Rot. Bonds7

About N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide

N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 111923763) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID111923763
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC NameN-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C25H35N5O/c1-5-26-25(27-16-20-8-10-21(11-9-20)28-24(31)18(2)3)29-22-14-15-30(17-22)23-12-6-19(4)7-13-23/h6-13,18,22H,5,14-17H2,1-4H3,(H,28,31)(H2,26,27,29)
InChIKeyHFYIHEQYCAUUPQ-UHFFFAOYSA-N
XLogP3.92
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.92
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

4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111924021
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
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
N-[3-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111924349
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111910164
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111923749
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 N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide (CID 111923763) is N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide is CCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is HFYIHEQYCAUUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-5-26-25(27-16-20-8-10-21(11-9-20)28-24(31)18(2)3)29-22-14-15-30(17-22)23-12-6-19(4)7-13-23/h6-13,18,22H,5,14-17H2,1-4H3,(H,28,31)(H2,26,27,29).
What are the key properties of N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 421.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 111923763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).