N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide

C46H89N3O2 — CID 170274734

IUPACN-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide
SMILESCCCCCCCCCCCCCCC(=O)N(C(CCCCCCC)CCCCCCC)C(C(=O)NC1CCCCCC1)C1CCCN(C)CC1
InChIInChI=1S/C46H89N3O2/c1-5-8-11-14-15-16-17-18-19-20-23-30-37-44(50)49(43(35-28-21-12-9-6-2)36-29-22-13-10-7-3)45(41-32-31-39-48(4)40-38-41)46(51)47-42-33-26-24-25-27-34-42/h41-43,45H,5-40H2,1-4H3,(H,47,51)
InChIKeyFSHIYKYCZKMVJB-UHFFFAOYSA-N
MW716.24 g/mol
LogP12.94
Rot. Bonds30

About N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide

N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide (PubChem CID 170274734) has the molecular formula C46H89N3O2 and a molecular weight of 716.24 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide
PubChem CID170274734
Molecular FormulaC46H89N3O2
Molecular Weight716.24 g/mol
Exact Mass715.70
IUPAC NameN-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide
SMILESCCCCCCCCCCCCCCC(=O)N(C(CCCCCCC)CCCCCCC)C(C(=O)NC1CCCCCC1)C1CCCN(C)CC1
InChIInChI=1S/C46H89N3O2/c1-5-8-11-14-15-16-17-18-19-20-23-30-37-44(50)49(43(35-28-21-12-9-6-2)36-29-22-13-10-7-3)45(41-32-31-39-48(4)40-38-41)46(51)47-42-33-26-24-25-27-34-42/h41-43,45H,5-40H2,1-4H3,(H,47,51)
InChIKeyFSHIYKYCZKMVJB-UHFFFAOYSA-N
XLogP12.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.24
LogP ≤ 512.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 169234873
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CID 170098630
N-cyclohexyltetradecanamide
CID 10244853
N-cycloheptylnonanamide
CID 5045141
N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide
CID 176754730
N-cyclooctyl-2-ethylhexanamide
CID 3989939
(2R)-N-cyclohexyl-2-(hexylamino)propanamide
CID 95357979
N-cyclohexyl-2,3-dimethyltridec-2-enamide
CID 57248492
N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide
CID 170098795
2-cyclohexyldecanoic acid
CID 19004831
N-cyclopentyl-2-ethylhexanamide
CID 4146053
N-(1-methylpiperidin-4-yl)-2-sulfanylbutanamide
CID 130645036

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide?
The IUPAC name of N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide (CID 170274734) is N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide.
What is the SMILES notation for N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide?
The canonical SMILES for N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide is CCCCCCCCCCCCCCC(=O)N(C(CCCCCCC)CCCCCCC)C(C(=O)NC1CCCCCC1)C1CCCN(C)CC1.
What is the InChIKey of N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide?
The InChIKey is FSHIYKYCZKMVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89N3O2/c1-5-8-11-14-15-16-17-18-19-20-23-30-37-44(50)49(43(35-28-21-12-9-6-2)36-29-22-13-10-7-3)45(41-32-31-39-48(4)40-38-41)46(51)47-42-33-26-24-25-27-34-42/h41-43,45H,5-40H2,1-4H3,(H,47,51).
What are the key properties of N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide?
N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide has a molecular weight of 716.24 g/mol, XLogP of 12.94, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide is sourced from PubChem (CID 170274734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).