3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C15H20Cl2N4O — CID 111870132

IUPAC3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCC1CC1
InChIInChI=1S/C15H20Cl2N4O/c1-18-15(21-9-10-2-3-10)20-7-6-19-14(22)11-4-5-12(16)13(17)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,22)(H2,18,20,21)
InChIKeyMEMLLRFGLRASDU-UHFFFAOYSA-N
MW343.26 g/mol
LogP2.30
Rot. Bonds6

About 3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide

3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111870132) has the molecular formula C15H20Cl2N4O and a molecular weight of 343.26 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111870132
Molecular FormulaC15H20Cl2N4O
Molecular Weight343.26 g/mol
Exact Mass342.10
IUPAC Name3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCC1CC1
InChIInChI=1S/C15H20Cl2N4O/c1-18-15(21-9-10-2-3-10)20-7-6-19-14(22)11-4-5-12(16)13(17)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,22)(H2,18,20,21)
InChIKeyMEMLLRFGLRASDU-UHFFFAOYSA-N
XLogP2.30
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111867416
3,4-dichloro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106122138
3,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736364
3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111956033
3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111893833
methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111255019
3,4-dichloro-N-[2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111893832
N-[(3-bromocyclopentyl)methyl]-3,4-dichlorobenzamide
CID 114147272
3,4-dichloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109437762
3-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16795062
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111867822

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111870132) is 3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCC1CC1.
What is the InChIKey of 3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is MEMLLRFGLRASDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N4O/c1-18-15(21-9-10-2-3-10)20-7-6-19-14(22)11-4-5-12(16)13(17)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,22)(H2,18,20,21).
What are the key properties of 3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 343.26 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111870132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).