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

C27H34N6O2 — CID 87449100

IUPACN-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(/N=C(\NC#N)NN2CCCC2)CC1
InChIInChI=1S/C27H34N6O2/c1-35-24-12-6-5-11-23(24)25(34)29-19-27(21-9-3-2-4-10-21)15-13-22(14-16-27)31-26(30-20-28)32-33-17-7-8-18-33/h2-6,9-12,22H,7-8,13-19H2,1H3,(H,29,34)(H2,30,31,32)
InChIKeyIZMLSLMEUNUSNQ-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.33
Rot. Bonds7

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

N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide (PubChem CID 87449100) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
PubChem CID87449100
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC NameN-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(/N=C(\NC#N)NN2CCCC2)CC1
InChIInChI=1S/C27H34N6O2/c1-35-24-12-6-5-11-23(24)25(34)29-19-27(21-9-3-2-4-10-21)15-13-22(14-16-27)31-26(30-20-28)32-33-17-7-8-18-33/h2-6,9-12,22H,7-8,13-19H2,1H3,(H,29,34)(H2,30,31,32)
InChIKeyIZMLSLMEUNUSNQ-UHFFFAOYSA-N
XLogP3.33
TPSA101.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide (CID 87449100) is N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCC1(c2ccccc2)CCC(/N=C(\NC#N)NN2CCCC2)CC1.
What is the InChIKey of N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The InChIKey is IZMLSLMEUNUSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-35-24-12-6-5-11-23(24)25(34)29-19-27(21-9-3-2-4-10-21)15-13-22(14-16-27)31-26(30-20-28)32-33-17-7-8-18-33/h2-6,9-12,22H,7-8,13-19H2,1H3,(H,29,34)(H2,30,31,32).
What are the key properties of N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide has a molecular weight of 474.61 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 87449100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).