1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid

C22H28N2O4 — CID 123831022

IUPAC1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid
SMILESO=C(C=Cc1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)O)cc1)NO
InChIInChI=1S/C22H28N2O4/c25-20(23-28)6-5-15-1-3-16(4-2-15)13-24(21(26)27)14-22-10-17-7-18(11-22)9-19(8-17)12-22/h1-6,17-19,28H,7-14H2,(H,23,25)(H,26,27)
InChIKeyRWISVNVOKFDZCB-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.90
Rot. Bonds6

About 1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid

1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid (PubChem CID 123831022) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Name1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid
PubChem CID123831022
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid
SMILESO=C(C=Cc1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)O)cc1)NO
InChIInChI=1S/C22H28N2O4/c25-20(23-28)6-5-15-1-3-16(4-2-15)13-24(21(26)27)14-22-10-17-7-18(11-22)9-19(8-17)12-22/h1-6,17-19,28H,7-14H2,(H,23,25)(H,26,27)
InChIKeyRWISVNVOKFDZCB-UHFFFAOYSA-N
XLogP3.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 90479372
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 169494176
(E)-3-[4-[[1-adamantylmethyl(ethenyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 137445153
(E)-3-[4-[[1-adamantyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118699484
(E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 122548335
(E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide
CID 73353364
(E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 71600457
(E)-N-hydroxy-3-[4-[[methyl(propyl)amino]methyl]phenyl]prop-2-enamide
CID 20579481
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
(E)-3-[4-[(1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethylamino)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 145010715
N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide
CID 72980788
N-hydroxy-3-[4-[[[2-(5-hydroxy-2-adamantyl)acetyl]amino]methyl]phenyl]prop-2-enamide
CID 75171807

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid?
The IUPAC name of 1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid (CID 123831022) is 1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid.
What is the SMILES notation for 1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid?
The canonical SMILES for 1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid is O=C(C=Cc1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)O)cc1)NO.
What is the InChIKey of 1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid?
The InChIKey is RWISVNVOKFDZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-20(23-28)6-5-15-1-3-16(4-2-15)13-24(21(26)27)14-22-10-17-7-18(11-22)9-19(8-17)12-22/h1-6,17-19,28H,7-14H2,(H,23,25)(H,26,27).
What are the key properties of 1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid?
1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid has a molecular weight of 384.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid is sourced from PubChem (CID 123831022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).