N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline

C30H31N5O2 — CID 66750202

IUPACN,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline
SMILESc1ccc(N(Cc2ccc3oc([C@@H]4CCCN4)nc3c2)Cc2ccc3oc([C@@H]4CCCN4)nc3c2)cc1
InChIInChI=1S/C30H31N5O2/c1-2-6-22(7-3-1)35(18-20-10-12-27-25(16-20)33-29(36-27)23-8-4-14-31-23)19-21-11-13-28-26(17-21)34-30(37-28)24-9-5-15-32-24/h1-3,6-7,10-13,16-17,23-24,31-32H,4-5,8-9,14-15,18-19H2/t23-,24-/m0/s1
InChIKeyQSXISJVLGNXVGH-ZEQRLZLVSA-N
MW493.61 g/mol
LogP6.02
Rot. Bonds7

About N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline

N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline (PubChem CID 66750202) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline
PubChem CID66750202
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC NameN,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline
SMILESc1ccc(N(Cc2ccc3oc([C@@H]4CCCN4)nc3c2)Cc2ccc3oc([C@@H]4CCCN4)nc3c2)cc1
InChIInChI=1S/C30H31N5O2/c1-2-6-22(7-3-1)35(18-20-10-12-27-25(16-20)33-29(36-27)23-8-4-14-31-23)19-21-11-13-28-26(17-21)34-30(37-28)24-9-5-15-32-24/h1-3,6-7,10-13,16-17,23-24,31-32H,4-5,8-9,14-15,18-19H2/t23-,24-/m0/s1
InChIKeyQSXISJVLGNXVGH-ZEQRLZLVSA-N
XLogP6.02
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline?
The IUPAC name of N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline (CID 66750202) is N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline.
What is the SMILES notation for N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline?
The canonical SMILES for N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline is c1ccc(N(Cc2ccc3oc([C@@H]4CCCN4)nc3c2)Cc2ccc3oc([C@@H]4CCCN4)nc3c2)cc1.
What is the InChIKey of N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline?
The InChIKey is QSXISJVLGNXVGH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-2-6-22(7-3-1)35(18-20-10-12-27-25(16-20)33-29(36-27)23-8-4-14-31-23)19-21-11-13-28-26(17-21)34-30(37-28)24-9-5-15-32-24/h1-3,6-7,10-13,16-17,23-24,31-32H,4-5,8-9,14-15,18-19H2/t23-,24-/m0/s1.
What are the key properties of N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline?
N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline has a molecular weight of 493.61 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]aniline is sourced from PubChem (CID 66750202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).