tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate

C29H51N3O4 — CID 50899376

IUPACtert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate
SMILESCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCCN(C)C)OCc1ccccc1
InChIInChI=1S/C29H51N3O4/c1-7-8-9-10-11-12-13-17-21-26(30-28(34)36-29(2,3)4)27(33)32(23-18-22-31(5)6)35-24-25-19-15-14-16-20-25/h14-16,19-20,26H,7-13,17-18,21-24H2,1-6H3,(H,30,34)
InChIKeyOMOOZFHRPVGVEX-UHFFFAOYSA-N
MW505.74 g/mol
LogP6.32
Rot. Bonds18

About tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate

tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate (PubChem CID 50899376) has the molecular formula C29H51N3O4 and a molecular weight of 505.74 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate
PubChem CID50899376
Molecular FormulaC29H51N3O4
Molecular Weight505.74 g/mol
Exact Mass505.39
IUPAC Nametert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate
SMILESCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCCN(C)C)OCc1ccccc1
InChIInChI=1S/C29H51N3O4/c1-7-8-9-10-11-12-13-17-21-26(30-28(34)36-29(2,3)4)27(33)32(23-18-22-31(5)6)35-24-25-19-15-14-16-20-25/h14-16,19-20,26H,7-13,17-18,21-24H2,1-6H3,(H,30,34)
InChIKeyOMOOZFHRPVGVEX-UHFFFAOYSA-N
XLogP6.32
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate (CID 50899376) is tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate is CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCCN(C)C)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate?
The InChIKey is OMOOZFHRPVGVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O4/c1-7-8-9-10-11-12-13-17-21-26(30-28(34)36-29(2,3)4)27(33)32(23-18-22-31(5)6)35-24-25-19-15-14-16-20-25/h14-16,19-20,26H,7-13,17-18,21-24H2,1-6H3,(H,30,34).
What are the key properties of tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate?
tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate has a molecular weight of 505.74 g/mol, XLogP of 6.32, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(dimethylamino)propyl-phenylmethoxyamino]-1-oxododecan-2-yl]carbamate is sourced from PubChem (CID 50899376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).