(2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride

C18H37Cl2N3O2 — CID 119896471

IUPAC(2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCC1(CN2CCOCC2)CCCCC1.Cl.Cl
InChIInChI=1S/C18H35N3O2.2ClH/c1-17(2,3)15(19)16(22)20-13-18(7-5-4-6-8-18)14-21-9-11-23-12-10-21;;/h15H,4-14,19H2,1-3H3,(H,20,22);2*1H/t15-;;/m1../s1
InChIKeyCSWWGWUESBXUAJ-QCUBGVIVSA-N
MW398.42 g/mol
LogP2.60
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride

(2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride (PubChem CID 119896471) has the molecular formula C18H37Cl2N3O2 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride
PubChem CID119896471
Molecular FormulaC18H37Cl2N3O2
Molecular Weight398.42 g/mol
Exact Mass397.23
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCC1(CN2CCOCC2)CCCCC1.Cl.Cl
InChIInChI=1S/C18H35N3O2.2ClH/c1-17(2,3)15(19)16(22)20-13-18(7-5-4-6-8-18)14-21-9-11-23-12-10-21;;/h15H,4-14,19H2,1-3H3,(H,20,22);2*1H/t15-;;/m1../s1
InChIKeyCSWWGWUESBXUAJ-QCUBGVIVSA-N
XLogP2.60
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride with MolForge

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Related Compounds

3-amino-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide
CID 119896490
2-amino-2-methyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]propanamide
CID 119896444
(2R)-2-amino-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 83300699
(2S)-2-amino-3,3-dimethyl-N-(4-morpholin-4-ylbutyl)butanamide;dihydrochloride
CID 119852486
1-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]-3-prop-2-ynylurea
CID 71975516
(2S)-2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-3,3-dimethylbutanamide
CID 58124625
2-amino-N-[(1-hydroxycycloheptyl)methyl]-3,3-dimethylbutanamide
CID 77056764
(2S)-2-amino-3,3-dimethyl-N-[(2-methyloxolan-2-yl)methyl]butanamide;hydrochloride
CID 119782236
2-amino-N-[(1-hydroxycyclopentyl)methyl]-3,3-dimethylbutanamide
CID 77210747
(2S)-2-amino-N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119812179
2-amino-3,3-dimethyl-N-[(1-propylcyclopropyl)methyl]butanamide
CID 103827771
(2R)-N-[[1-(morpholin-4-ylmethyl)cyclopropyl]methyl]-2-pyrrol-1-ylbutanamide
CID 126444896

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride (CID 119896471) is (2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride is CC(C)(C)[C@H](N)C(=O)NCC1(CN2CCOCC2)CCCCC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride?
The InChIKey is CSWWGWUESBXUAJ-QCUBGVIVSA-N. The full InChI is InChI=1S/C18H35N3O2.2ClH/c1-17(2,3)15(19)16(22)20-13-18(7-5-4-6-8-18)14-21-9-11-23-12-10-21;;/h15H,4-14,19H2,1-3H3,(H,20,22);2*1H/t15-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride has a molecular weight of 398.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119896471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).