4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid

C17H29NO4 — CID 120673560

IUPAC4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESCCCOC1CCCN(C(=O)C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C17H29NO4/c1-2-12-22-15-4-3-10-18(11-9-15)16(19)13-5-7-14(8-6-13)17(20)21/h13-15H,2-12H2,1H3,(H,20,21)
InChIKeyNOJBCMRPUZKYMJ-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.69
Rot. Bonds5

About 4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid

4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 120673560) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID120673560
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESCCCOC1CCCN(C(=O)C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C17H29NO4/c1-2-12-22-15-4-3-10-18(11-9-15)16(19)13-5-7-14(8-6-13)17(20)21/h13-15H,2-12H2,1H3,(H,20,21)
InChIKeyNOJBCMRPUZKYMJ-UHFFFAOYSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-propoxyazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 119184663
(4-propoxyazepan-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119321499
2-amino-2-methyl-1-(4-propoxyazepan-1-yl)propan-1-one
CID 119321488
(2S)-2-amino-1-(4-propoxyazepan-1-yl)propan-1-one;hydrochloride
CID 119321485
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[(4R)-4-propoxyazepan-1-yl]methanone
CID 125118450
cis-(1R,3S)-3-[(3-propoxypiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106319520
cyclopropyl-[3-(2-methoxyethoxy)piperidin-1-yl]methanone
CID 42844209
4-propoxypiperidine-1-carbothioic S-acid
CID 169214588
[4-(2-bromoethoxy)piperidin-1-yl]-cyclobutylmethanone
CID 82701553
4-(4-phenylmethoxypiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 120672848
2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride
CID 119780029
(3-aminocyclohexyl)-(3-propoxypiperidin-1-yl)methanone
CID 55135879

Frequently Asked Questions

What is the IUPAC name of 4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid (CID 120673560) is 4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid is CCCOC1CCCN(C(=O)C2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is NOJBCMRPUZKYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-2-12-22-15-4-3-10-18(11-9-15)16(19)13-5-7-14(8-6-13)17(20)21/h13-15H,2-12H2,1H3,(H,20,21).
What are the key properties of 4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid?
4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 311.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propoxyazepane-1-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).