1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea

C19H27N3O2 — CID 97092979

IUPAC1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
SMILESCC(=O)N1CC[C@H](NC(=O)N[C@H]2CCC(C)(C)c3ccccc32)C1
InChIInChI=1S/C19H27N3O2/c1-13(23)22-11-9-14(12-22)20-18(24)21-17-8-10-19(2,3)16-7-5-4-6-15(16)17/h4-7,14,17H,8-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1
InChIKeyFJBAENIJYPTDMJ-YOEHRIQHSA-N
MW329.44 g/mol
LogP2.72
Rot. Bonds2

About 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea

1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea (PubChem CID 97092979) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
PubChem CID97092979
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
SMILESCC(=O)N1CC[C@H](NC(=O)N[C@H]2CCC(C)(C)c3ccccc32)C1
InChIInChI=1S/C19H27N3O2/c1-13(23)22-11-9-14(12-22)20-18(24)21-17-8-10-19(2,3)16-7-5-4-6-15(16)17/h4-7,14,17H,8-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1
InChIKeyFJBAENIJYPTDMJ-YOEHRIQHSA-N
XLogP2.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
The IUPAC name of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea (CID 97092979) is 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea.
What is the SMILES notation for 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
The canonical SMILES for 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea is CC(=O)N1CC[C@H](NC(=O)N[C@H]2CCC(C)(C)c3ccccc32)C1.
What is the InChIKey of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
The InChIKey is FJBAENIJYPTDMJ-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13(23)22-11-9-14(12-22)20-18(24)21-17-8-10-19(2,3)16-7-5-4-6-15(16)17/h4-7,14,17H,8-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1.
What are the key properties of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea?
1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea has a molecular weight of 329.44 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea is sourced from PubChem (CID 97092979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).