4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide

C19H31N5O — CID 157015836

IUPAC4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide
SMILESCc1cccnc1NCCNC(=O)CCC[C@@H]1NC[C@@H]2CNC[C@H]1C2
InChIInChI=1S/C19H31N5O/c1-14-4-3-7-22-19(14)23-9-8-21-18(25)6-2-5-17-16-10-15(12-24-17)11-20-13-16/h3-4,7,15-17,20,24H,2,5-6,8-13H2,1H3,(H,21,25)(H,22,23)/t15-,16+,17-/m0/s1
InChIKeyWBHGBMLDCSGPGT-BBWFWOEESA-N
MW345.49 g/mol
LogP1.29
Rot. Bonds8

About 4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide

4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide (PubChem CID 157015836) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide.

Molecular Properties

Compound Name4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide
PubChem CID157015836
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide
SMILESCc1cccnc1NCCNC(=O)CCC[C@@H]1NC[C@@H]2CNC[C@H]1C2
InChIInChI=1S/C19H31N5O/c1-14-4-3-7-22-19(14)23-9-8-21-18(25)6-2-5-17-16-10-15(12-24-17)11-20-13-16/h3-4,7,15-17,20,24H,2,5-6,8-13H2,1H3,(H,21,25)(H,22,23)/t15-,16+,17-/m0/s1
InChIKeyWBHGBMLDCSGPGT-BBWFWOEESA-N
XLogP1.29
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-methylsulfanylpropanamide
CID 91784355
N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 131925742
N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56910669
2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 56901393
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
CID 171153756
3-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyridin-2-amine
CID 104973363
2-[(2R)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 95722212
N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 155503661
3-methyl-N-(2-piperidin-2-ylethyl)pyridin-2-amine
CID 83837474
2-(2-bicyclo[2.2.1]heptanyl)-N-(3-methyl-2-pyridinyl)acetamide
CID 18107024
N'-(3-methyl-2-pyridinyl)hexane-1,6-diamine
CID 107844649
2-[(3-methyl-2-pyridinyl)amino]acetic acid
CID 83826873

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide?
The IUPAC name of 4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide (CID 157015836) is 4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide.
What is the SMILES notation for 4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide?
The canonical SMILES for 4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide is Cc1cccnc1NCCNC(=O)CCC[C@@H]1NC[C@@H]2CNC[C@H]1C2.
What is the InChIKey of 4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide?
The InChIKey is WBHGBMLDCSGPGT-BBWFWOEESA-N. The full InChI is InChI=1S/C19H31N5O/c1-14-4-3-7-22-19(14)23-9-8-21-18(25)6-2-5-17-16-10-15(12-24-17)11-20-13-16/h3-4,7,15-17,20,24H,2,5-6,8-13H2,1H3,(H,21,25)(H,22,23)/t15-,16+,17-/m0/s1.
What are the key properties of 4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide?
4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide has a molecular weight of 345.49 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]butanamide is sourced from PubChem (CID 157015836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).