N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide

C25H30N2O3 — CID 18009512

IUPACN-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
SMILESC/C=C/C(=O)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O3/c1-3-9-23(28)27-20-14-16-25(17-15-20,19-10-5-4-6-11-19)18-26-24(29)21-12-7-8-13-22(21)30-2/h3-13,20H,14-18H2,1-2H3,(H,26,29)(H,27,28)/b9-3+
InChIKeyAXDJCFLQRCIEQQ-YCRREMRBSA-N
MW406.53 g/mol
LogP4.00
Rot. Bonds7

About N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide

N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide (PubChem CID 18009512) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
PubChem CID18009512
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC NameN-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
SMILESC/C=C/C(=O)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O3/c1-3-9-23(28)27-20-14-16-25(17-15-20,19-10-5-4-6-11-19)18-26-24(29)21-12-7-8-13-22(21)30-2/h3-13,20H,14-18H2,1-2H3,(H,26,29)(H,27,28)/b9-3+
InChIKeyAXDJCFLQRCIEQQ-YCRREMRBSA-N
XLogP4.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide (CID 18009512) is N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide is C/C=C/C(=O)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.
What is the InChIKey of N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The InChIKey is AXDJCFLQRCIEQQ-YCRREMRBSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-3-9-23(28)27-20-14-16-25(17-15-20,19-10-5-4-6-11-19)18-26-24(29)21-12-7-8-13-22(21)30-2/h3-13,20H,14-18H2,1-2H3,(H,26,29)(H,27,28)/b9-3+.
What are the key properties of N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide has a molecular weight of 406.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(E)-but-2-enoyl]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 18009512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).