(6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate

C17H26N2O2 — CID 174559227

IUPAC(6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate
SMILES[H]/N=C(/Cc1ccccc1)CC(C)(C)CC(C)(C)OC(N)=O
InChIInChI=1S/C17H26N2O2/c1-16(2,12-17(3,4)21-15(19)20)11-14(18)10-13-8-6-5-7-9-13/h5-9,18H,10-12H2,1-4H3,(H2,19,20)/b18-14-
InChIKeyMXTYQNHBKHGISL-JXAWBTAJSA-N
MW290.41 g/mol
LogP3.93
Rot. Bonds7

About (6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate

(6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate (PubChem CID 174559227) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate.

Molecular Properties

Compound Name(6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate
PubChem CID174559227
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate
SMILES[H]/N=C(/Cc1ccccc1)CC(C)(C)CC(C)(C)OC(N)=O
InChIInChI=1S/C17H26N2O2/c1-16(2,12-17(3,4)21-15(19)20)11-14(18)10-13-8-6-5-7-9-13/h5-9,18H,10-12H2,1-4H3,(H2,19,20)/b18-14-
InChIKeyMXTYQNHBKHGISL-JXAWBTAJSA-N
XLogP3.93
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1-hydroxyethyl)-4-imino-2-methyl-5-phenylpentanoate
CID 175260180
[(4S)-4-(azidomethyl)-2-methyl-5-phenylpentan-2-yl] carbamate
CID 140501805
3,5-diimino-6-phenylhexan-2-one
CID 123236815
(5-hydroxy-2-methyl-4-phenylpentan-2-yl) carbamate
CID 150050073
1,1-diphenylethyl carbamate
CID 20976713
[(4R)-6-(2-aminophenyl)-6-imino-2,4-dimethylhexan-2-yl] carbamate
CID 174601590
2-phenylethanimidamide
CID 27787
tert-butyl carbamate;propylbenzene
CID 146635957
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
[5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate
CID 174576403
2-phenylpropan-2-yl carbamate;propane
CID 175117543
ethyl carbamate;2-phenylacetic acid
CID 153376104

Frequently Asked Questions

What is the IUPAC name of (6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate?
The IUPAC name of (6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate (CID 174559227) is (6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate.
What is the SMILES notation for (6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate?
The canonical SMILES for (6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate is [H]/N=C(/Cc1ccccc1)CC(C)(C)CC(C)(C)OC(N)=O.
What is the InChIKey of (6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate?
The InChIKey is MXTYQNHBKHGISL-JXAWBTAJSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-16(2,12-17(3,4)21-15(19)20)11-14(18)10-13-8-6-5-7-9-13/h5-9,18H,10-12H2,1-4H3,(H2,19,20)/b18-14-.
What are the key properties of (6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate?
(6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate has a molecular weight of 290.41 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate is sourced from PubChem (CID 174559227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).