2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide

C31H29N5O3 — CID 3816476

IUPAC2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
SMILESO=C(CNCc1ccccc1)Nc1ccc(-c2nc3cc(NC(=O)CNCc4ccccc4)ccc3o2)cc1
InChIInChI=1S/C31H29N5O3/c37-29(20-32-18-22-7-3-1-4-8-22)34-25-13-11-24(12-14-25)31-36-27-17-26(15-16-28(27)39-31)35-30(38)21-33-19-23-9-5-2-6-10-23/h1-17,32-33H,18-21H2,(H,34,37)(H,35,38)
InChIKeyBLHCWYOKRSSVIX-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.95
Rot. Bonds11

About 2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide

2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (PubChem CID 3816476) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
PubChem CID3816476
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
SMILESO=C(CNCc1ccccc1)Nc1ccc(-c2nc3cc(NC(=O)CNCc4ccccc4)ccc3o2)cc1
InChIInChI=1S/C31H29N5O3/c37-29(20-32-18-22-7-3-1-4-8-22)34-25-13-11-24(12-14-25)31-36-27-17-26(15-16-28(27)39-31)35-30(38)21-33-19-23-9-5-2-6-10-23/h1-17,32-33H,18-21H2,(H,34,37)(H,35,38)
InChIKeyBLHCWYOKRSSVIX-UHFFFAOYSA-N
XLogP4.95
TPSA108.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013315
N-[4-(5-benzamido-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 53356244
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 21211482
2-(3,5-dimethylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 1335782
2-(4-nitrophenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013317
2-cyano-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168522173
2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3988502
N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylpropanamide
CID 46264529
2-chloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 91683535
N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]-2-naphthalen-2-yloxyacetamide
CID 2281677
2-(4-ethylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 1323526

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The IUPAC name of 2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (CID 3816476) is 2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is O=C(CNCc1ccccc1)Nc1ccc(-c2nc3cc(NC(=O)CNCc4ccccc4)ccc3o2)cc1.
What is the InChIKey of 2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The InChIKey is BLHCWYOKRSSVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3/c37-29(20-32-18-22-7-3-1-4-8-22)34-25-13-11-24(12-14-25)31-36-27-17-26(15-16-28(27)39-31)35-30(38)21-33-19-23-9-5-2-6-10-23/h1-17,32-33H,18-21H2,(H,34,37)(H,35,38).
What are the key properties of 2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide has a molecular weight of 519.61 g/mol, XLogP of 4.95, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 3816476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).