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

C14H23N5O — CID 110935106

IUPACN-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide
SMILESC/N=C(\N)NCc1cccc(C(=O)NCCN(C)C)c1
InChIInChI=1S/C14H23N5O/c1-16-14(15)18-10-11-5-4-6-12(9-11)13(20)17-7-8-19(2)3/h4-6,9H,7-8,10H2,1-3H3,(H,17,20)(H3,15,16,18)
InChIKeyIKAKUIAKGNOKIF-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.01
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide (PubChem CID 110935106) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide
PubChem CID110935106
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide
SMILESC/N=C(\N)NCc1cccc(C(=O)NCCN(C)C)c1
InChIInChI=1S/C14H23N5O/c1-16-14(15)18-10-11-5-4-6-12(9-11)13(20)17-7-8-19(2)3/h4-6,9H,7-8,10H2,1-3H3,(H,17,20)(H3,15,16,18)
InChIKeyIKAKUIAKGNOKIF-UHFFFAOYSA-N
XLogP0.01
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.01
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

N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248076
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110950795
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-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;dihydrochloride
CID 119867722
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111867822
N-[2-(dimethylamino)ethyl]-3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]benzamide
CID 119041522
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111867821
N-[2-(dimethylamino)ethyl]-3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111153414
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
3-[(4-aminopentanoylamino)methyl]-N-[2-(dimethylamino)ethyl]benzamide;dihydrochloride
CID 120565109

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide (CID 110935106) is N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide is C/N=C(\N)NCc1cccc(C(=O)NCCN(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide?
The InChIKey is IKAKUIAKGNOKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-16-14(15)18-10-11-5-4-6-12(9-11)13(20)17-7-8-19(2)3/h4-6,9H,7-8,10H2,1-3H3,(H,17,20)(H3,15,16,18).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide has a molecular weight of 277.37 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide is sourced from PubChem (CID 110935106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).