tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate

C26H40N2O3 — CID 135024877

IUPACtert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate
SMILESCCCCCC[C@@H](C=O)[C@H](C#CCN(C)C(=O)OC(C)(C)C)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H40N2O3/c1-8-9-10-11-13-22(20-29)24(21-15-17-23(18-16-21)27(5)6)14-12-19-28(7)25(30)31-26(2,3)4/h15-18,20,22,24H,8-11,13,19H2,1-7H3/t22-,24+/m0/s1
InChIKeyZVNIBLKERPDVJC-LADGPHEKSA-N
MW428.62 g/mol
LogP5.49
Rot. Bonds10

About tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate

tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate (PubChem CID 135024877) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate
PubChem CID135024877
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Nametert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate
SMILESCCCCCC[C@@H](C=O)[C@H](C#CCN(C)C(=O)OC(C)(C)C)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H40N2O3/c1-8-9-10-11-13-22(20-29)24(21-15-17-23(18-16-21)27(5)6)14-12-19-28(7)25(30)31-26(2,3)4/h15-18,20,22,24H,8-11,13,19H2,1-7H3/t22-,24+/m0/s1
InChIKeyZVNIBLKERPDVJC-LADGPHEKSA-N
XLogP5.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal
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tert-butyl N-methyl-N-[(2R)-1-oxopentan-2-yl]carbamate
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tert-butyl N-[3-(hexylamino)propyl]-N-methylcarbamate
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tert-butyl (2R)-2-bromoundecanoate
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ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
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tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate
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4-[1-(ethylamino)heptyl]-N,N-dimethylaniline
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tert-butyl N-amino-N-nonan-3-ylcarbamate
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3-[4-(dimethylamino)phenyl]-2-methylideneheptanal
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tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate (CID 135024877) is tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate is CCCCCC[C@@H](C=O)[C@H](C#CCN(C)C(=O)OC(C)(C)C)c1ccc(N(C)C)cc1.
What is the InChIKey of tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate?
The InChIKey is ZVNIBLKERPDVJC-LADGPHEKSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-8-9-10-11-13-22(20-29)24(21-15-17-23(18-16-21)27(5)6)14-12-19-28(7)25(30)31-26(2,3)4/h15-18,20,22,24H,8-11,13,19H2,1-7H3/t22-,24+/m0/s1.
What are the key properties of tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate?
tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate has a molecular weight of 428.62 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5R)-4-[4-(dimethylamino)phenyl]-5-formylundec-2-ynyl]-N-methylcarbamate is sourced from PubChem (CID 135024877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).