(5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate

C18H30N2O3 — CID 156899541

IUPAC(5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate
SMILESCCCOC12CC3CC(C1)C(OC(=O)NC/C=C/CN)C(C3)C2
InChIInChI=1S/C18H30N2O3/c1-2-7-22-18-10-13-8-14(11-18)16(15(9-13)12-18)23-17(21)20-6-4-3-5-19/h3-4,13-16H,2,5-12,19H2,1H3,(H,20,21)/b4-3+
InChIKeyMJSSXYXBZZIDES-ONEGZZNKSA-N
MW322.45 g/mol
LogP2.60
Rot. Bonds7

About (5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate

(5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate (PubChem CID 156899541) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is (5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate.

Molecular Properties

Compound Name(5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate
PubChem CID156899541
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name(5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate
SMILESCCCOC12CC3CC(C1)C(OC(=O)NC/C=C/CN)C(C3)C2
InChIInChI=1S/C18H30N2O3/c1-2-7-22-18-10-13-8-14(11-18)16(15(9-13)12-18)23-17(21)20-6-4-3-5-19/h3-4,13-16H,2,5-12,19H2,1H3,(H,20,21)/b4-3+
InChIKeyMJSSXYXBZZIDES-ONEGZZNKSA-N
XLogP2.60
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 154942520
cyclohexyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 156899477
methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate
CID 67124993
2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate
CID 58225785
5-(2-methylsulfonylethoxy)adamantan-2-amine
CID 68518242
4-(1-adamantyloxy)butyl acetate
CID 134839652
1-ethoxy-4-methyladamantane
CID 141189891
[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
CID 118920752
[(3R,5S)-4-ethyl-1-adamantyl] nitrate
CID 177428268
(4-methoxy-1-adamantyl) carbamate
CID 69154612
[(3S,5S)-4-amino-1-adamantyl] acetate
CID 124670212
[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate
CID 89089877

Frequently Asked Questions

What is the IUPAC name of (5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate?
The IUPAC name of (5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate (CID 156899541) is (5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate.
What is the SMILES notation for (5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate?
The canonical SMILES for (5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate is CCCOC12CC3CC(C1)C(OC(=O)NC/C=C/CN)C(C3)C2.
What is the InChIKey of (5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate?
The InChIKey is MJSSXYXBZZIDES-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-2-7-22-18-10-13-8-14(11-18)16(15(9-13)12-18)23-17(21)20-6-4-3-5-19/h3-4,13-16H,2,5-12,19H2,1H3,(H,20,21)/b4-3+.
What are the key properties of (5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate?
(5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate is sourced from PubChem (CID 156899541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).