2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline

C34H44N4O — CID 123440112

IUPAC2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline
SMILES[H]/N=C(\c1ccc(OC2CCC(CC)CC2)cc1)c1cc(CNCC2(c3cccnc3)CCCCC2)ccc1N
InChIInChI=1S/C34H44N4O/c1-2-25-8-13-29(14-9-25)39-30-15-11-27(12-16-30)33(36)31-21-26(10-17-32(31)35)22-38-24-34(18-4-3-5-19-34)28-7-6-20-37-23-28/h6-7,10-12,15-17,20-21,23,25,29,36,38H,2-5,8-9,13-14,18-19,22,24,35H2,1H3/b36-33+
InChIKeyRMIYTFBUNJJULU-PKUSAGTQSA-N
MW524.75 g/mol
LogP7.42
Rot. Bonds10

About 2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline

2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline (PubChem CID 123440112) has the molecular formula C34H44N4O and a molecular weight of 524.75 g/mol. Its IUPAC name is 2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline.

Molecular Properties

Compound Name2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline
PubChem CID123440112
Molecular FormulaC34H44N4O
Molecular Weight524.75 g/mol
Exact Mass524.35
IUPAC Name2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline
SMILES[H]/N=C(\c1ccc(OC2CCC(CC)CC2)cc1)c1cc(CNCC2(c3cccnc3)CCCCC2)ccc1N
InChIInChI=1S/C34H44N4O/c1-2-25-8-13-29(14-9-25)39-30-15-11-27(12-16-30)33(36)31-21-26(10-17-32(31)35)22-38-24-34(18-4-3-5-19-34)28-7-6-20-37-23-28/h6-7,10-12,15-17,20-21,23,25,29,36,38H,2-5,8-9,13-14,18-19,22,24,35H2,1H3/b36-33+
InChIKeyRMIYTFBUNJJULU-PKUSAGTQSA-N
XLogP7.42
TPSA84.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline?
The IUPAC name of 2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline (CID 123440112) is 2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline.
What is the SMILES notation for 2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline?
The canonical SMILES for 2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline is [H]/N=C(\c1ccc(OC2CCC(CC)CC2)cc1)c1cc(CNCC2(c3cccnc3)CCCCC2)ccc1N.
What is the InChIKey of 2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline?
The InChIKey is RMIYTFBUNJJULU-PKUSAGTQSA-N. The full InChI is InChI=1S/C34H44N4O/c1-2-25-8-13-29(14-9-25)39-30-15-11-27(12-16-30)33(36)31-21-26(10-17-32(31)35)22-38-24-34(18-4-3-5-19-34)28-7-6-20-37-23-28/h6-7,10-12,15-17,20-21,23,25,29,36,38H,2-5,8-9,13-14,18-19,22,24,35H2,1H3/b36-33+.
What are the key properties of 2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline?
2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline has a molecular weight of 524.75 g/mol, XLogP of 7.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylcyclohexyl)oxybenzenecarboximidoyl]-4-[[(1-pyridin-3-ylcyclohexyl)methylamino]methyl]aniline is sourced from PubChem (CID 123440112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).