(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine

C29H34N2O3 — CID 163198526

IUPAC(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(C[C@H]2COc3ccccc3N2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-32-26-12-8-23(9-13-26)20-25-22-34-29-7-3-2-6-28(29)31(25)21-24-10-14-27(15-11-24)33-19-18-30-16-4-5-17-30/h2-3,6-15,25H,4-5,16-22H2,1H3/t25-/m0/s1
InChIKeyHKGSZICHKDTCJI-VWLOTQADSA-N
MW458.60 g/mol
LogP5.18
Rot. Bonds9

About (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine

(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 163198526) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID163198526
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(C[C@H]2COc3ccccc3N2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-32-26-12-8-23(9-13-26)20-25-22-34-29-7-3-2-6-28(29)31(25)21-24-10-14-27(15-11-24)33-19-18-30-16-4-5-17-30/h2-3,6-15,25H,4-5,16-22H2,1H3/t25-/m0/s1
InChIKeyHKGSZICHKDTCJI-VWLOTQADSA-N
XLogP5.18
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (CID 163198526) is (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is COc1ccc(C[C@H]2COc3ccccc3N2Cc2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is HKGSZICHKDTCJI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-32-26-12-8-23(9-13-26)20-25-22-34-29-7-3-2-6-28(29)31(25)21-24-10-14-27(15-11-24)33-19-18-30-16-4-5-17-30/h2-3,6-15,25H,4-5,16-22H2,1H3/t25-/m0/s1.
What are the key properties of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 458.60 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 163198526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).