3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide

C33H55N3O — CID 155199968

IUPAC3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide
SMILES[H]/N=C(\N)C(C)(C)CN1CCC[C@](c2ccccc2)(C(C)CCCC)CCCC(CC2CCC2)C(C)C1=O
InChIInChI=1S/C33H55N3O/c1-6-7-14-25(2)33(29-18-9-8-10-19-29)20-12-17-28(23-27-15-11-16-27)26(3)30(37)36(22-13-21-33)24-32(4,5)31(34)35/h8-10,18-19,25-28H,6-7,11-17,20-24H2,1-5H3,(H3,34,35)/t25?,26?,28?,33-/m0/s1
InChIKeyDIERODUIRQTDFI-KIAQWKHCSA-N
MW509.82 g/mol
LogP7.95
Rot. Bonds10

About 3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide

3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide (PubChem CID 155199968) has the molecular formula C33H55N3O and a molecular weight of 509.82 g/mol. Its IUPAC name is 3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide.

Molecular Properties

Compound Name3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide
PubChem CID155199968
Molecular FormulaC33H55N3O
Molecular Weight509.82 g/mol
Exact Mass509.43
IUPAC Name3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide
SMILES[H]/N=C(\N)C(C)(C)CN1CCC[C@](c2ccccc2)(C(C)CCCC)CCCC(CC2CCC2)C(C)C1=O
InChIInChI=1S/C33H55N3O/c1-6-7-14-25(2)33(29-18-9-8-10-19-29)20-12-17-28(23-27-15-11-16-27)26(3)30(37)36(22-13-21-33)24-32(4,5)31(34)35/h8-10,18-19,25-28H,6-7,11-17,20-24H2,1-5H3,(H3,34,35)/t25?,26?,28?,33-/m0/s1
InChIKeyDIERODUIRQTDFI-KIAQWKHCSA-N
XLogP7.95
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide?
The IUPAC name of 3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide (CID 155199968) is 3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide.
What is the SMILES notation for 3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide?
The canonical SMILES for 3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide is [H]/N=C(\N)C(C)(C)CN1CCC[C@](c2ccccc2)(C(C)CCCC)CCCC(CC2CCC2)C(C)C1=O.
What is the InChIKey of 3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide?
The InChIKey is DIERODUIRQTDFI-KIAQWKHCSA-N. The full InChI is InChI=1S/C33H55N3O/c1-6-7-14-25(2)33(29-18-9-8-10-19-29)20-12-17-28(23-27-15-11-16-27)26(3)30(37)36(22-13-21-33)24-32(4,5)31(34)35/h8-10,18-19,25-28H,6-7,11-17,20-24H2,1-5H3,(H3,34,35)/t25?,26?,28?,33-/m0/s1.
What are the key properties of 3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide?
3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide has a molecular weight of 509.82 g/mol, XLogP of 7.95, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide is sourced from PubChem (CID 155199968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).