N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide

C18H30N4O — CID 111179509

IUPACN-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)NCC(C)C)cc1
InChIInChI=1S/C18H30N4O/c1-5-6-11-20-17(23)16-9-7-15(8-10-16)13-22-18(19-4)21-12-14(2)3/h7-10,14H,5-6,11-13H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyOLLWIPWVKHMFSC-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.54
Rot. Bonds8

About N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide

N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111179509) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111179509
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC NameN-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)NCC(C)C)cc1
InChIInChI=1S/C18H30N4O/c1-5-6-11-20-17(23)16-9-7-15(8-10-16)13-22-18(19-4)21-12-14(2)3/h7-10,14H,5-6,11-13H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyOLLWIPWVKHMFSC-UHFFFAOYSA-N
XLogP2.54
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.54
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-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111943456
N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
N-butyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111232783
N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161911
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887005
N-butyl-4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111957650
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111693121
ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111179975
N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179369
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887004
N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110998462
N-butyl-4-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111349462

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide (CID 111179509) is N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide is CCCCNC(=O)c1ccc(CN/C(=N/C)NCC(C)C)cc1.
What is the InChIKey of N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is OLLWIPWVKHMFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-5-6-11-20-17(23)16-9-7-15(8-10-16)13-22-18(19-4)21-12-14(2)3/h7-10,14H,5-6,11-13H2,1-4H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide?
N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 318.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111179509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).