2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride

C21H38ClN3O3 — CID 174159687

IUPAC2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride
SMILESCC1CCC(N(C(=O)C(C)(C)C)[C@@H]2CN[C@H](C(=O)N3CCOCC3)C2)CC1.Cl
InChIInChI=1S/C21H37N3O3.ClH/c1-15-5-7-16(8-6-15)24(20(26)21(2,3)4)17-13-18(22-14-17)19(25)23-9-11-27-12-10-23;/h15-18,22H,5-14H2,1-4H3;1H/t15?,16?,17-,18-;/m0./s1
InChIKeyLEWABRWMXJYWFS-TZTRAKNYSA-N
MW416.01 g/mol
LogP2.45
Rot. Bonds3

About 2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride

2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride (PubChem CID 174159687) has the molecular formula C21H38ClN3O3 and a molecular weight of 416.01 g/mol. Its IUPAC name is 2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride
PubChem CID174159687
Molecular FormulaC21H38ClN3O3
Molecular Weight416.01 g/mol
Exact Mass415.26
IUPAC Name2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride
SMILESCC1CCC(N(C(=O)C(C)(C)C)[C@@H]2CN[C@H](C(=O)N3CCOCC3)C2)CC1.Cl
InChIInChI=1S/C21H37N3O3.ClH/c1-15-5-7-16(8-6-15)24(20(26)21(2,3)4)17-13-18(22-14-17)19(25)23-9-11-27-12-10-23;/h15-18,22H,5-14H2,1-4H3;1H/t15?,16?,17-,18-;/m0./s1
InChIKeyLEWABRWMXJYWFS-TZTRAKNYSA-N
XLogP2.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.01
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride?
The IUPAC name of 2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride (CID 174159687) is 2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride.
What is the SMILES notation for 2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride?
The canonical SMILES for 2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride is CC1CCC(N(C(=O)C(C)(C)C)[C@@H]2CN[C@H](C(=O)N3CCOCC3)C2)CC1.Cl.
What is the InChIKey of 2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride?
The InChIKey is LEWABRWMXJYWFS-TZTRAKNYSA-N. The full InChI is InChI=1S/C21H37N3O3.ClH/c1-15-5-7-16(8-6-15)24(20(26)21(2,3)4)17-13-18(22-14-17)19(25)23-9-11-27-12-10-23;/h15-18,22H,5-14H2,1-4H3;1H/t15?,16?,17-,18-;/m0./s1.
What are the key properties of 2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride?
2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride has a molecular weight of 416.01 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 174159687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).