N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide

C48H64N2O2 — CID 171577021

IUPACN-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide
SMILESO=C(N(c1ccccc1N(C(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C48H64N2O2/c51-43(45-17-29-5-30(18-45)7-31(6-29)19-45)49(47-23-35-11-36(24-47)13-37(12-35)25-47)41-3-1-2-4-42(41)50(48-26-38-14-39(27-48)16-40(15-38)28-48)44(52)46-20-32-8-33(21-46)10-34(9-32)22-46/h1-4,29-40H,5-28H2
InChIKeyBYTSYAYZDNSGKM-UHFFFAOYSA-N
MW701.05 g/mol
LogP10.72
Rot. Bonds6

About N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide

N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide (PubChem CID 171577021) has the molecular formula C48H64N2O2 and a molecular weight of 701.05 g/mol. Its IUPAC name is N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide
PubChem CID171577021
Molecular FormulaC48H64N2O2
Molecular Weight701.05 g/mol
Exact Mass700.50
IUPAC NameN-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide
SMILESO=C(N(c1ccccc1N(C(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C48H64N2O2/c51-43(45-17-29-5-30(18-45)7-31(6-29)19-45)49(47-23-35-11-36(24-47)13-37(12-35)25-47)41-3-1-2-4-42(41)50(48-26-38-14-39(27-48)16-40(15-38)28-48)44(52)46-20-32-8-33(21-46)10-34(9-32)22-46/h1-4,29-40H,5-28H2
InChIKeyBYTSYAYZDNSGKM-UHFFFAOYSA-N
XLogP10.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.05
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide?
The IUPAC name of N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide (CID 171577021) is N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide?
The canonical SMILES for N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide is O=C(N(c1ccccc1N(C(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide?
The InChIKey is BYTSYAYZDNSGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N2O2/c51-43(45-17-29-5-30(18-45)7-31(6-29)19-45)49(47-23-35-11-36(24-47)13-37(12-35)25-47)41-3-1-2-4-42(41)50(48-26-38-14-39(27-48)16-40(15-38)28-48)44(52)46-20-32-8-33(21-46)10-34(9-32)22-46/h1-4,29-40H,5-28H2.
What are the key properties of N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide?
N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide has a molecular weight of 701.05 g/mol, XLogP of 10.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide is sourced from PubChem (CID 171577021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).