3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide

C18H29N5O — CID 111867822

IUPAC3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCC1CC1
InChIInChI=1S/C18H29N5O/c1-19-18(21-12-14-7-8-14)22-13-15-5-4-6-16(11-15)17(24)20-9-10-23(2)3/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,20,24)(H2,19,21,22)
InChIKeyCGPLWRKPHJGMGP-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.05
Rot. Bonds8

About 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 111867822) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID111867822
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCC1CC1
InChIInChI=1S/C18H29N5O/c1-19-18(21-12-14-7-8-14)22-13-15-5-4-6-16(11-15)17(24)20-9-10-23(2)3/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,20,24)(H2,19,21,22)
InChIKeyCGPLWRKPHJGMGP-UHFFFAOYSA-N
XLogP1.05
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111867821
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110990532
tert-butyl N-[2-[[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883881
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977683
3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111240007
N-[2-(dimethylamino)ethyl]-3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111944106
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248076
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111653518
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111401817
N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111217122
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111320918

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 111867822) is 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide is C/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCC1CC1.
What is the InChIKey of 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is CGPLWRKPHJGMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-19-18(21-12-14-7-8-14)22-13-15-5-4-6-16(11-15)17(24)20-9-10-23(2)3/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,20,24)(H2,19,21,22).
What are the key properties of 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 331.46 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 111867822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).