N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C22H29N5O — CID 111899803

IUPACN-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESC/N=C(\NCc1cccc(C)c1)NCc1cccc(NC(=O)N2CCCC2)c1
InChIInChI=1S/C22H29N5O/c1-17-7-5-8-18(13-17)15-24-21(23-2)25-16-19-9-6-10-20(14-19)26-22(28)27-11-3-4-12-27/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyHSRXBELEEXZDBC-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.49
Rot. Bonds5

About N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111899803) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID111899803
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC NameN-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESC/N=C(\NCc1cccc(C)c1)NCc1cccc(NC(=O)N2CCCC2)c1
InChIInChI=1S/C22H29N5O/c1-17-7-5-8-18(13-17)15-24-21(23-2)25-16-19-9-6-10-20(14-19)26-22(28)27-11-3-4-12-27/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyHSRXBELEEXZDBC-UHFFFAOYSA-N
XLogP3.49
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111330678
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 110942874
N-[3-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111897564
N-[3-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111199240
N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 109468800
N-[3-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111342638
N-[3-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111405111
N-[3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111006754
N-[3-[[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111680660
N-[3-[[[2-(3-methylphenoxy)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 47060202
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109459954
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111624329

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111899803) is N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is C/N=C(\NCc1cccc(C)c1)NCc1cccc(NC(=O)N2CCCC2)c1.
What is the InChIKey of N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is HSRXBELEEXZDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-17-7-5-8-18(13-17)15-24-21(23-2)25-16-19-9-6-10-20(14-19)26-22(28)27-11-3-4-12-27/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111899803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).