1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea

C22H29N3O2 — CID 95113509

IUPAC1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea
SMILESCOc1c(C)cnc(CNC(=O)N[C@@H]2CCC(C)(C)c3ccccc32)c1C
InChIInChI=1S/C22H29N3O2/c1-14-12-23-19(15(2)20(14)27-5)13-24-21(26)25-18-10-11-22(3,4)17-9-7-6-8-16(17)18/h6-9,12,18H,10-11,13H2,1-5H3,(H2,24,25,26)/t18-/m1/s1
InChIKeyOTATYYPRATZORW-GOSISDBHSA-N
MW367.49 g/mol
LogP4.32
Rot. Bonds4

About 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea

1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea (PubChem CID 95113509) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea
PubChem CID95113509
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea
SMILESCOc1c(C)cnc(CNC(=O)N[C@@H]2CCC(C)(C)c3ccccc32)c1C
InChIInChI=1S/C22H29N3O2/c1-14-12-23-19(15(2)20(14)27-5)13-24-21(26)25-18-10-11-22(3,4)17-9-7-6-8-16(17)18/h6-9,12,18H,10-11,13H2,1-5H3,(H2,24,25,26)/t18-/m1/s1
InChIKeyOTATYYPRATZORW-GOSISDBHSA-N
XLogP4.32
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea?
The IUPAC name of 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea (CID 95113509) is 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea?
The canonical SMILES for 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea is COc1c(C)cnc(CNC(=O)N[C@@H]2CCC(C)(C)c3ccccc32)c1C.
What is the InChIKey of 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea?
The InChIKey is OTATYYPRATZORW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14-12-23-19(15(2)20(14)27-5)13-24-21(26)25-18-10-11-22(3,4)17-9-7-6-8-16(17)18/h6-9,12,18H,10-11,13H2,1-5H3,(H2,24,25,26)/t18-/m1/s1.
What are the key properties of 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea?
1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea has a molecular weight of 367.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]urea is sourced from PubChem (CID 95113509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).