N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide

C31H37FN2O5 — CID 3671558

IUPACN-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide
SMILESCOc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(C(=O)c2ccc(F)cc2)C2CCCCC2)cc1OC
InChIInChI=1S/C31H37FN2O5/c1-22-9-15-27(39-22)20-33(18-17-23-10-16-28(37-2)29(19-23)38-3)30(35)21-34(26-7-5-4-6-8-26)31(36)24-11-13-25(32)14-12-24/h9-16,19,26H,4-8,17-18,20-21H2,1-3H3
InChIKeyWNCZLRSLYLTGNA-UHFFFAOYSA-N
MW536.64 g/mol
LogP5.79
Rot. Bonds11

About N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide

N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 3671558) has the molecular formula C31H37FN2O5 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide
PubChem CID3671558
Molecular FormulaC31H37FN2O5
Molecular Weight536.64 g/mol
Exact Mass536.27
IUPAC NameN-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide
SMILESCOc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(C(=O)c2ccc(F)cc2)C2CCCCC2)cc1OC
InChIInChI=1S/C31H37FN2O5/c1-22-9-15-27(39-22)20-33(18-17-23-10-16-28(37-2)29(19-23)38-3)30(35)21-34(26-7-5-4-6-8-26)31(36)24-11-13-25(32)14-12-24/h9-16,19,26H,4-8,17-18,20-21H2,1-3H3
InChIKeyWNCZLRSLYLTGNA-UHFFFAOYSA-N
XLogP5.79
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4031301
N-cyclohexyl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 3610810
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 3430800
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 3682572
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylbenzamide
CID 4216866
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide
CID 3880577
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 4037416
4-chloro-N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3630821
2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5133110
4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98236161
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide
CID 3356481
N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluorobenzamide
CID 5039167

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide?
The IUPAC name of N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide (CID 3671558) is N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide.
What is the SMILES notation for N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide?
The canonical SMILES for N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(C(=O)c2ccc(F)cc2)C2CCCCC2)cc1OC.
What is the InChIKey of N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide?
The InChIKey is WNCZLRSLYLTGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O5/c1-22-9-15-27(39-22)20-33(18-17-23-10-16-28(37-2)29(19-23)38-3)30(35)21-34(26-7-5-4-6-8-26)31(36)24-11-13-25(32)14-12-24/h9-16,19,26H,4-8,17-18,20-21H2,1-3H3.
What are the key properties of N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide?
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 536.64 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 3671558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).