N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

C23H32N4O2 — CID 111182321

IUPACN-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/Cc2ccc(OC)cc2)NCC)cc1
InChIInChI=1S/C23H32N4O2/c1-4-6-15-25-22(28)20-11-7-18(8-12-20)16-26-23(24-5-2)27-17-19-9-13-21(29-3)14-10-19/h7-14H,4-6,15-17H2,1-3H3,(H,25,28)(H2,24,26,27)
InChIKeyZKJMBRVWKYFAPR-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.48
Rot. Bonds10

About N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111182321) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111182321
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/Cc2ccc(OC)cc2)NCC)cc1
InChIInChI=1S/C23H32N4O2/c1-4-6-15-25-22(28)20-11-7-18(8-12-20)16-26-23(24-5-2)27-17-19-9-13-21(29-3)14-10-19/h7-14H,4-6,15-17H2,1-3H3,(H,25,28)(H2,24,26,27)
InChIKeyZKJMBRVWKYFAPR-UHFFFAOYSA-N
XLogP3.48
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182990
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111182989
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111131727
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111182936
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886903
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111184068
N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110977770

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111182321) is N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is CCCCNC(=O)c1ccc(CN/C(=N/Cc2ccc(OC)cc2)NCC)cc1.
What is the InChIKey of N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is ZKJMBRVWKYFAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-4-6-15-25-22(28)20-11-7-18(8-12-20)16-26-23(24-5-2)27-17-19-9-13-21(29-3)14-10-19/h7-14H,4-6,15-17H2,1-3H3,(H,25,28)(H2,24,26,27).
What are the key properties of N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 396.54 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111182321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).