N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide

C26H31N5O2 — CID 58842452

IUPACN-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(/N=C(\NC#N)NC2CC2)CC1
InChIInChI=1S/C26H31N5O2/c1-33-23-10-6-5-9-22(23)24(32)28-17-26(19-7-3-2-4-8-19)15-13-21(14-16-26)31-25(29-18-27)30-20-11-12-20/h2-10,20-21H,11-17H2,1H3,(H,28,32)(H2,29,30,31)
InChIKeyIMWHWNQPERSKJF-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.48
Rot. Bonds7

About N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide

N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide (PubChem CID 58842452) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
PubChem CID58842452
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(/N=C(\NC#N)NC2CC2)CC1
InChIInChI=1S/C26H31N5O2/c1-33-23-10-6-5-9-22(23)24(32)28-17-26(19-7-3-2-4-8-19)15-13-21(14-16-26)31-25(29-18-27)30-20-11-12-20/h2-10,20-21H,11-17H2,1H3,(H,28,32)(H2,29,30,31)
InChIKeyIMWHWNQPERSKJF-UHFFFAOYSA-N
XLogP3.48
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842288
N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 87449100
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide
CID 58842728
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate
CID 58842525
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 157499137
N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 23600873
2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide
CID 89353808
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-[[1-phenyl-4-(pyridin-2-ylmethylamino)cyclohexyl]methyl]benzamide
CID 70829537
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide (CID 58842452) is N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCC1(c2ccccc2)CCC(/N=C(\NC#N)NC2CC2)CC1.
What is the InChIKey of N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The InChIKey is IMWHWNQPERSKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-33-23-10-6-5-9-22(23)24(32)28-17-26(19-7-3-2-4-8-19)15-13-21(14-16-26)31-25(29-18-27)30-20-11-12-20/h2-10,20-21H,11-17H2,1H3,(H,28,32)(H2,29,30,31).
What are the key properties of N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide has a molecular weight of 445.57 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 58842452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).