N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide

C26H33N5O4 — CID 18449663

IUPACN-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)NCC2(c3ccccc3)CCC(N(C)/C(N)=N/C#N)CC2)cc1OC
InChIInChI=1S/C26H33N5O4/c1-31(25(28)30-17-27)19-10-12-26(13-11-19,18-8-6-5-7-9-18)16-29-24(32)20-14-22(34-3)23(35-4)15-21(20)33-2/h5-9,14-15,19H,10-13,16H2,1-4H3,(H2,28,30)(H,29,32)
InChIKeyJLGGRYXZJQKYAV-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.05
Rot. Bonds8

About N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide

N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide (PubChem CID 18449663) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide
PubChem CID18449663
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC NameN-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)NCC2(c3ccccc3)CCC(N(C)/C(N)=N/C#N)CC2)cc1OC
InChIInChI=1S/C26H33N5O4/c1-31(25(28)30-17-27)19-10-12-26(13-11-19,18-8-6-5-7-9-18)16-29-24(32)20-14-22(34-3)23(35-4)15-21(20)33-2/h5-9,14-15,19H,10-13,16H2,1-4H3,(H2,28,30)(H,29,32)
InChIKeyJLGGRYXZJQKYAV-UHFFFAOYSA-N
XLogP3.05
TPSA122.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]-N-methylcarbamate
CID 18009457
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
CID 89126629
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842288
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(1-hydroxycyclohexyl)-N-methylcarbamate
CID 54069418
N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842452
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 87449100
1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine;N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,4-dimethoxybenzamide;N,N-diethylethanamine;2,4-dimethoxybenzoyl chloride
CID 159437217
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445
N-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-2-methylbenzamide
CID 113090881
acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate
CID 142271377

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide (CID 18449663) is N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide is COc1cc(OC)c(C(=O)NCC2(c3ccccc3)CCC(N(C)/C(N)=N/C#N)CC2)cc1OC.
What is the InChIKey of N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
The InChIKey is JLGGRYXZJQKYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-31(25(28)30-17-27)19-10-12-26(13-11-19,18-8-6-5-7-9-18)16-29-24(32)20-14-22(34-3)23(35-4)15-21(20)33-2/h5-9,14-15,19H,10-13,16H2,1-4H3,(H2,28,30)(H,29,32).
What are the key properties of N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide has a molecular weight of 479.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide is sourced from PubChem (CID 18449663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).