tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate

C18H30N2O3 — CID 126797379

IUPACtert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate
SMILESCC(O)CNC(CCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H30N2O3/c1-14(21)13-20-16(15-9-6-5-7-10-15)11-8-12-19-17(22)23-18(2,3)4/h5-7,9-10,14,16,20-21H,8,11-13H2,1-4H3,(H,19,22)
InChIKeyMDGDDIQJCUBSAV-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.00
Rot. Bonds8

About tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate

tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate (PubChem CID 126797379) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate
PubChem CID126797379
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate
SMILESCC(O)CNC(CCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H30N2O3/c1-14(21)13-20-16(15-9-6-5-7-10-15)11-8-12-19-17(22)23-18(2,3)4/h5-7,9-10,14,16,20-21H,8,11-13H2,1-4H3,(H,19,22)
InChIKeyMDGDDIQJCUBSAV-UHFFFAOYSA-N
XLogP3.00
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate (CID 126797379) is tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate is CC(O)CNC(CCCNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate?
The InChIKey is MDGDDIQJCUBSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-14(21)13-20-16(15-9-6-5-7-10-15)11-8-12-19-17(22)23-18(2,3)4/h5-7,9-10,14,16,20-21H,8,11-13H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate?
tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate is sourced from PubChem (CID 126797379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).