4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide

C64H96N4O8 — CID 102394555

IUPAC4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide
SMILESO=C(NCCCCCCCCCCCCN1CCOCCOCCN(CCCCCCCCCCCCNC(=O)c2ccc(OCc3ccccc3)cc2)CCOCCOCC1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C64H96N4O8/c69-63(59-31-35-61(36-32-59)75-55-57-27-19-17-20-28-57)65-39-23-13-9-5-1-3-7-11-15-25-41-67-43-47-71-51-53-73-49-45-68(46-50-74-54-52-72-48-44-67)42-26-16-12-8-4-2-6-10-14-24-40-66-64(70)60-33-37-62(38-34-60)76-56-58-29-21-18-22-30-58/h17-22,27-38H,1-16,23-26,39-56H2,(H,65,69)(H,66,70)
InChIKeyINDSFNKOWYQETO-UHFFFAOYSA-N
MW1049.49 g/mol
LogP12.49
Rot. Bonds34

About 4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide

4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide (PubChem CID 102394555) has the molecular formula C64H96N4O8 and a molecular weight of 1049.49 g/mol. Its IUPAC name is 4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide.

Molecular Properties

Compound Name4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide
PubChem CID102394555
Molecular FormulaC64H96N4O8
Molecular Weight1049.49 g/mol
Exact Mass1048.72
IUPAC Name4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide
SMILESO=C(NCCCCCCCCCCCCN1CCOCCOCCN(CCCCCCCCCCCCNC(=O)c2ccc(OCc3ccccc3)cc2)CCOCCOCC1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C64H96N4O8/c69-63(59-31-35-61(36-32-59)75-55-57-27-19-17-20-28-57)65-39-23-13-9-5-1-3-7-11-15-25-41-67-43-47-71-51-53-73-49-45-68(46-50-74-54-52-72-48-44-67)42-26-16-12-8-4-2-6-10-14-24-40-66-64(70)60-33-37-62(38-34-60)76-56-58-29-21-18-22-30-58/h17-22,27-38H,1-16,23-26,39-56H2,(H,65,69)(H,66,70)
InChIKeyINDSFNKOWYQETO-UHFFFAOYSA-N
XLogP12.49
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.49
LogP ≤ 512.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 17459626
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CID 47039155
4-[(2-bromo-3-phenylphenyl)methoxy]-N-(3-morpholin-4-ylpropyl)benzamide
CID 162648904
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
N-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-4-phenylmethoxybenzamide
CID 70045573
4-butoxy-N-[2-(4-morpholin-4-ylbutylamino)-2-oxoethyl]benzamide
CID 55848187
4-(chloromethyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168028
4-(morpholin-4-ylmethyl)-N-[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]hexyl]benzamide
CID 2864244
N-(2-hydroxyethyl)-4-phenylmethoxybenzamide
CID 10825986
N-(3-anilinopropyl)-4-phenylmethoxybenzamide
CID 56586584
4-bromo-N-(3-morpholin-4-ylpropyl)benzamide
CID 2298646
1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 19581697

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide?
The IUPAC name of 4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide (CID 102394555) is 4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide.
What is the SMILES notation for 4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide?
The canonical SMILES for 4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide is O=C(NCCCCCCCCCCCCN1CCOCCOCCN(CCCCCCCCCCCCNC(=O)c2ccc(OCc3ccccc3)cc2)CCOCCOCC1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide?
The InChIKey is INDSFNKOWYQETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H96N4O8/c69-63(59-31-35-61(36-32-59)75-55-57-27-19-17-20-28-57)65-39-23-13-9-5-1-3-7-11-15-25-41-67-43-47-71-51-53-73-49-45-68(46-50-74-54-52-72-48-44-67)42-26-16-12-8-4-2-6-10-14-24-40-66-64(70)60-33-37-62(38-34-60)76-56-58-29-21-18-22-30-58/h17-22,27-38H,1-16,23-26,39-56H2,(H,65,69)(H,66,70).
What are the key properties of 4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide?
4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide has a molecular weight of 1049.49 g/mol, XLogP of 12.49, 34 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-N-[12-[16-[12-[(4-phenylmethoxybenzoyl)amino]dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecyl]benzamide is sourced from PubChem (CID 102394555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).