1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide

C42H42N4O6 — CID 102065474

IUPAC1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
SMILESNC(=O)C(Cc1ccc(OCCc2ccccc2)cc1)NC(=O)c1ccc(C(=O)NC(Cc2ccc(OCCc3ccccc3)cc2)C(N)=O)cc1
InChIInChI=1S/C42H42N4O6/c43-39(47)37(27-31-11-19-35(20-12-31)51-25-23-29-7-3-1-4-8-29)45-41(49)33-15-17-34(18-16-33)42(50)46-38(40(44)48)28-32-13-21-36(22-14-32)52-26-24-30-9-5-2-6-10-30/h1-22,37-38H,23-28H2,(H2,43,47)(H2,44,48)(H,45,49)(H,46,50)
InChIKeyDMBDYJVTZIZWSN-UHFFFAOYSA-N
MW698.82 g/mol
LogP4.58
Rot. Bonds18

About 1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 102065474) has the molecular formula C42H42N4O6 and a molecular weight of 698.82 g/mol. Its IUPAC name is 1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
PubChem CID102065474
Molecular FormulaC42H42N4O6
Molecular Weight698.82 g/mol
Exact Mass698.31
IUPAC Name1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
SMILESNC(=O)C(Cc1ccc(OCCc2ccccc2)cc1)NC(=O)c1ccc(C(=O)NC(Cc2ccc(OCCc3ccccc3)cc2)C(N)=O)cc1
InChIInChI=1S/C42H42N4O6/c43-39(47)37(27-31-11-19-35(20-12-31)51-25-23-29-7-3-1-4-8-29)45-41(49)33-15-17-34(18-16-33)42(50)46-38(40(44)48)28-32-13-21-36(22-14-32)52-26-24-30-9-5-2-6-10-30/h1-22,37-38H,23-28H2,(H2,43,47)(H2,44,48)(H,45,49)(H,46,50)
InChIKeyDMBDYJVTZIZWSN-UHFFFAOYSA-N
XLogP4.58
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.82
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-N-[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065478
N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide
CID 71452975
4-[4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]phenoxy]benzamide
CID 56548245
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 66912801
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-pyridin-3-yloxybenzamide
CID 49083866
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348
N-[1-[2-(4-fluorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55597798
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-(difluoromethylsulfanyl)benzamide
CID 48731808
(2R)-2-[(4-ethoxybenzoyl)amino]-3-phenylpropanoate
CID 6947599
2-[[4-(2-phenylethoxy)benzoyl]amino]acetic acid
CID 66812668

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide (CID 102065474) is 1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide is NC(=O)C(Cc1ccc(OCCc2ccccc2)cc1)NC(=O)c1ccc(C(=O)NC(Cc2ccc(OCCc3ccccc3)cc2)C(N)=O)cc1.
What is the InChIKey of 1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is DMBDYJVTZIZWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O6/c43-39(47)37(27-31-11-19-35(20-12-31)51-25-23-29-7-3-1-4-8-29)45-41(49)33-15-17-34(18-16-33)42(50)46-38(40(44)48)28-32-13-21-36(22-14-32)52-26-24-30-9-5-2-6-10-30/h1-22,37-38H,23-28H2,(H2,43,47)(H2,44,48)(H,45,49)(H,46,50).
What are the key properties of 1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 698.82 g/mol, XLogP of 4.58, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 102065474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).