N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide

C31H40N2O5 — CID 3947518

IUPACN-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide
SMILESCOc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)C23CC4CC(CC(C4)C2)C3)C2CC2)cc1OC
InChIInChI=1S/C31H40N2O5/c1-36-27-8-5-21(15-28(27)37-2)9-10-32(19-26-4-3-11-38-26)29(34)20-33(25-6-7-25)30(35)31-16-22-12-23(17-31)14-24(13-22)18-31/h3-5,8,11,15,22-25H,6-7,9-10,12-14,16-20H2,1-2H3
InChIKeyBQIZOUSWSKYNMU-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.08
Rot. Bonds11

About N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide

N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 3947518) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID3947518
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC NameN-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide
SMILESCOc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)C23CC4CC(CC(C4)C2)C3)C2CC2)cc1OC
InChIInChI=1S/C31H40N2O5/c1-36-27-8-5-21(15-28(27)37-2)9-10-32(19-26-4-3-11-38-26)29(34)20-33(25-6-7-25)30(35)31-16-22-12-23(17-31)14-24(13-22)18-31/h3-5,8,11,15,22-25H,6-7,9-10,12-14,16-20H2,1-2H3
InChIKeyBQIZOUSWSKYNMU-UHFFFAOYSA-N
XLogP5.08
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]cyclobutanecarboxamide
CID 3496002
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyladamantane-1-carboxamide
CID 3644401
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-fluorobenzamide
CID 3880577
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)adamantane-1-carboxamide
CID 4021394
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 3561496
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide
CID 4021706
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[3-methoxypropyl(methylsulfonyl)amino]acetamide
CID 42773209
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 4544789
2,2-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 42772845
2-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide
CID 3395188
(3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 92970707
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide
CID 3911121

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide (CID 3947518) is N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide is COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)C23CC4CC(CC(C4)C2)C3)C2CC2)cc1OC.
What is the InChIKey of N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is BQIZOUSWSKYNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-36-27-8-5-21(15-28(27)37-2)9-10-32(19-26-4-3-11-38-26)29(34)20-33(25-6-7-25)30(35)31-16-22-12-23(17-31)14-24(13-22)18-31/h3-5,8,11,15,22-25H,6-7,9-10,12-14,16-20H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide?
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 520.67 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 3947518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).