2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate

C30H35BrN4O6 — CID 139764722

IUPAC2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate
SMILESCCCCCCOc1ccc(NC(=O)OCCNC(=O)OC(C)c2ccc(NC(=O)c3ccccn3)c(Br)c2)cc1
InChIInChI=1S/C30H35BrN4O6/c1-3-4-5-8-18-39-24-13-11-23(12-14-24)34-30(38)40-19-17-33-29(37)41-21(2)22-10-15-26(25(31)20-22)35-28(36)27-9-6-7-16-32-27/h6-7,9-16,20-21H,3-5,8,17-19H2,1-2H3,(H,33,37)(H,34,38)(H,35,36)
InChIKeyKOTLNIQOZJPEMN-UHFFFAOYSA-N
MW627.54 g/mol
LogP7.09
Rot. Bonds14

About 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate

2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate (PubChem CID 139764722) has the molecular formula C30H35BrN4O6 and a molecular weight of 627.54 g/mol. Its IUPAC name is 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate.

Molecular Properties

Compound Name2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate
PubChem CID139764722
Molecular FormulaC30H35BrN4O6
Molecular Weight627.54 g/mol
Exact Mass626.17
IUPAC Name2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate
SMILESCCCCCCOc1ccc(NC(=O)OCCNC(=O)OC(C)c2ccc(NC(=O)c3ccccn3)c(Br)c2)cc1
InChIInChI=1S/C30H35BrN4O6/c1-3-4-5-8-18-39-24-13-11-23(12-14-24)34-30(38)40-19-17-33-29(37)41-21(2)22-10-15-26(25(31)20-22)35-28(36)27-9-6-7-16-32-27/h6-7,9-16,20-21H,3-5,8,17-19H2,1-2H3,(H,33,37)(H,34,38)(H,35,36)
InChIKeyKOTLNIQOZJPEMN-UHFFFAOYSA-N
XLogP7.09
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate
CID 139764657
N-(4-hexoxyphenyl)pyridine-2-carboxamide
CID 17353110
2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate
CID 139764701
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
butyl N-(2,4-dibromophenyl)carbamate
CID 56698243
N-[4-[1-(propylamino)ethyl]phenyl]pyridine-2-carboxamide
CID 43507728
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
1-(4-dodecoxyphenyl)ethyl carbamate
CID 67909765
2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate
CID 139764735
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
dodecyl N-phenylcarbamate
CID 521818
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-pentoxyphenyl)butanamide
CID 19206216

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate?
The IUPAC name of 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate (CID 139764722) is 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate.
What is the SMILES notation for 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate?
The canonical SMILES for 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate is CCCCCCOc1ccc(NC(=O)OCCNC(=O)OC(C)c2ccc(NC(=O)c3ccccn3)c(Br)c2)cc1.
What is the InChIKey of 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate?
The InChIKey is KOTLNIQOZJPEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN4O6/c1-3-4-5-8-18-39-24-13-11-23(12-14-24)34-30(38)40-19-17-33-29(37)41-21(2)22-10-15-26(25(31)20-22)35-28(36)27-9-6-7-16-32-27/h6-7,9-16,20-21H,3-5,8,17-19H2,1-2H3,(H,33,37)(H,34,38)(H,35,36).
What are the key properties of 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate?
2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate has a molecular weight of 627.54 g/mol, XLogP of 7.09, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate is sourced from PubChem (CID 139764722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).