N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

C18H26N2O3 — CID 129381643

IUPACN-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESC[C@H](CO[C@H]1CCOC1)NC(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C18H26N2O3/c1-14(12-23-17-8-11-22-13-17)19-18(21)20-9-6-15-4-2-3-5-16(15)7-10-20/h2-5,14,17H,6-13H2,1H3,(H,19,21)/t14-,17+/m1/s1
InChIKeyRKMOEBMGGLLOQZ-PBHICJAKSA-N
MW318.42 g/mol
LogP1.99
Rot. Bonds4

About N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (PubChem CID 129381643) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
PubChem CID129381643
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESC[C@H](CO[C@H]1CCOC1)NC(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C18H26N2O3/c1-14(12-23-17-8-11-22-13-17)19-18(21)20-9-6-15-4-2-3-5-16(15)7-10-20/h2-5,14,17H,6-13H2,1H3,(H,19,21)/t14-,17+/m1/s1
InChIKeyRKMOEBMGGLLOQZ-PBHICJAKSA-N
XLogP1.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluorophenyl)-N-[1-(oxolan-3-yloxy)propan-2-yl]piperazine-1-carboxamide
CID 136513665
(3S,4R)-3,4-dimethyl-N-[(2R)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]piperidine-1-carboxamide
CID 124777099
(3S,4S)-3,4-dimethyl-N-[(2R)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]piperidine-1-carboxamide
CID 124777101
4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid
CID 125132997
3-(5-methylfuran-2-yl)-N-[1-(oxolan-3-yloxy)propan-2-yl]morpholine-4-carboxamide
CID 136513663
3-amino-2-methyl-N-[1-(oxolan-3-yloxy)propan-2-yl]-3-phenylpropanamide
CID 119812757
3-amino-N-[1-(oxolan-3-yloxy)propan-2-yl]-3-phenylpropanamide;hydrochloride
CID 119952304
N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide
CID 110044727
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
(2S)-2-amino-3-methyl-N-[1-(oxolan-3-yloxy)propan-2-yl]butanamide;hydrochloride
CID 119340273
(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid
CID 79009555
(2S)-2-amino-3,3-dimethyl-N-[1-(oxolan-3-yloxy)propan-2-yl]butanamide
CID 119812763

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The IUPAC name of N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (CID 129381643) is N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The canonical SMILES for N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is C[C@H](CO[C@H]1CCOC1)NC(=O)N1CCc2ccccc2CC1.
What is the InChIKey of N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The InChIKey is RKMOEBMGGLLOQZ-PBHICJAKSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(12-23-17-8-11-22-13-17)19-18(21)20-9-6-15-4-2-3-5-16(15)7-10-20/h2-5,14,17H,6-13H2,1H3,(H,19,21)/t14-,17+/m1/s1.
What are the key properties of N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 129381643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).