(1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C20H31N3O2 — CID 124776899

IUPAC(1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)NCCCOCCc1ccccc1)CC2
InChIInChI=1S/C20H31N3O2/c1-22-18-8-9-19(22)16-23(13-10-18)20(24)21-12-5-14-25-15-11-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,21,24)/t18-,19-/m0/s1
InChIKeyDTCZLWVPVTVCLW-OALUTQOASA-N
MW345.49 g/mol
LogP2.51
Rot. Bonds7

About (1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

(1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 124776899) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID124776899
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)NCCCOCCc1ccccc1)CC2
InChIInChI=1S/C20H31N3O2/c1-22-18-8-9-19(22)16-23(13-10-18)20(24)21-12-5-14-25-15-11-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,21,24)/t18-,19-/m0/s1
InChIKeyDTCZLWVPVTVCLW-OALUTQOASA-N
XLogP2.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.51
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

(1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 95908517
5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122122348
4-N,4-N-dimethyl-1-N-[3-(2-phenylethoxy)propyl]piperidine-1,4-dicarboxamide
CID 87036562
N-[3-(2-phenylethoxy)propyl]thiomorpholine-4-carboxamide
CID 52711041
N-[3-(1H-indol-3-yl)propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71925653
4-[2-(benzylamino)-2-oxoethyl]-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboxamide
CID 55909232
N-(3-butoxypropyl)-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 86999291
tert-butyl 4-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-1-carboxylate
CID 55946757
(2R)-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[3-(2-phenylethoxy)propyl]propanamide
CID 124830596
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
5-methyl-1-[3-(2-phenylmethoxyethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122123416
(2S)-2-amino-N-[3-(2-phenylethoxy)propyl]propanamide
CID 119298276

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of (1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 124776899) is (1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for (1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CN1[C@H]2CC[C@H]1CN(C(=O)NCCCOCCc1ccccc1)CC2.
What is the InChIKey of (1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is DTCZLWVPVTVCLW-OALUTQOASA-N. The full InChI is InChI=1S/C20H31N3O2/c1-22-18-8-9-19(22)16-23(13-10-18)20(24)21-12-5-14-25-15-11-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,21,24)/t18-,19-/m0/s1.
What are the key properties of (1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
(1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 124776899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).