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

C18H30IN5O — CID 111867821

IUPAC3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCC1CC1.I
InChIInChI=1S/C18H29N5O.HI/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);1H
InChIKeyFNYIEAQZINVOCI-UHFFFAOYSA-N
MW459.38 g/mol
LogP1.67
Rot. Bonds8

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

3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 111867821) has the molecular formula C18H30IN5O and a molecular weight of 459.38 g/mol. Its IUPAC name is 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
PubChem CID111867821
Molecular FormulaC18H30IN5O
Molecular Weight459.38 g/mol
Exact Mass459.15
IUPAC Name3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCC1CC1.I
InChIInChI=1S/C18H29N5O.HI/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);1H
InChIKeyFNYIEAQZINVOCI-UHFFFAOYSA-N
XLogP1.67
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 51.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111867822
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-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248076
N-[2-(dimethylamino)ethyl]-3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111944106
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-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111217122
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401816
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-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111229990

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 111867821) is 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is C/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCC1CC1.I.
What is the InChIKey of 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The InChIKey is FNYIEAQZINVOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O.HI/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);1H.
What are the key properties of 3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 459.38 g/mol, XLogP of 1.67, 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;hydroiodide is sourced from PubChem (CID 111867821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).