N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide

C23H32N6O — CID 111668806

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C23H32N6O/c1-24-23(25-12-11-18-7-6-8-20(15-18)22(30)28(2)3)27-17-19-9-10-21(26-16-19)29-13-4-5-14-29/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H2,24,25,27)
InChIKeyMCKXSIIDHIALPE-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.29
Rot. Bonds7

About N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide

N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111668806) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111668806
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C23H32N6O/c1-24-23(25-12-11-18-7-6-8-20(15-18)22(30)28(2)3)27-17-19-9-10-21(26-16-19)29-13-4-5-14-29/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H2,24,25,27)
InChIKeyMCKXSIIDHIALPE-UHFFFAOYSA-N
XLogP2.29
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.29
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'}

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Related Compounds

2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111135667
3-[2-[[N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670755
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668164
3-[2-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670686
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670310
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669505
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111875213
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668338
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670343
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668924
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111669588

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111668806) is N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(N2CCCC2)nc1.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is MCKXSIIDHIALPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-24-23(25-12-11-18-7-6-8-20(15-18)22(30)28(2)3)27-17-19-9-10-21(26-16-19)29-13-4-5-14-29/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H2,24,25,27).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 408.55 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111668806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).