3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide

C21H27N5O — CID 111923861

IUPAC3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H27N5O/c1-15-6-8-19(9-7-15)26-11-10-18(14-26)25-21(23-2)24-13-16-4-3-5-17(12-16)20(22)27/h3-9,12,18H,10-11,13-14H2,1-2H3,(H2,22,27)(H2,23,24,25)
InChIKeySENKODHLNFPESL-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.04
Rot. Bonds5

About 3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide

3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111923861) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111923861
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H27N5O/c1-15-6-8-19(9-7-15)26-11-10-18(14-26)25-21(23-2)24-13-16-4-3-5-17(12-16)20(22)27/h3-9,12,18H,10-11,13-14H2,1-2H3,(H2,22,27)(H2,23,24,25)
InChIKeySENKODHLNFPESL-UHFFFAOYSA-N
XLogP2.04
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.04
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

3-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111917921
N-ethyl-3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111923467
3-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111925108
2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111923536
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111918161
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111923787
3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide
CID 111924083
N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111923262
N,N-diethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111924161
methyl 2-methoxy-5-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111923680
N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111911079

Frequently Asked Questions

What is the IUPAC name of 3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide (CID 111923861) is 3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1cccc(C(N)=O)c1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is SENKODHLNFPESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-15-6-8-19(9-7-15)26-11-10-18(14-26)25-21(23-2)24-13-16-4-3-5-17(12-16)20(22)27/h3-9,12,18H,10-11,13-14H2,1-2H3,(H2,22,27)(H2,23,24,25).
What are the key properties of 3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide?
3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 365.48 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111923861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).