1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate

C22H37N3O2 — CID 142134248

IUPAC1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate
SMILESC=C(CC)NCCCCCCN(Cc1ccccc1)C(=O)OC(C)N(C)C
InChIInChI=1S/C22H37N3O2/c1-6-19(2)23-16-12-7-8-13-17-25(18-21-14-10-9-11-15-21)22(26)27-20(3)24(4)5/h9-11,14-15,20,23H,2,6-8,12-13,16-18H2,1,3-5H3
InChIKeyPGSZRLUIKCOURI-UHFFFAOYSA-N
MW375.56 g/mol
LogP4.61
Rot. Bonds13

About 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate

1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate (PubChem CID 142134248) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate.

Molecular Properties

Compound Name1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate
PubChem CID142134248
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate
SMILESC=C(CC)NCCCCCCN(Cc1ccccc1)C(=O)OC(C)N(C)C
InChIInChI=1S/C22H37N3O2/c1-6-19(2)23-16-12-7-8-13-17-25(18-21-14-10-9-11-15-21)22(26)27-20(3)24(4)5/h9-11,14-15,20,23H,2,6-8,12-13,16-18H2,1,3-5H3
InChIKeyPGSZRLUIKCOURI-UHFFFAOYSA-N
XLogP4.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate?
The IUPAC name of 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate (CID 142134248) is 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate.
What is the SMILES notation for 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate?
The canonical SMILES for 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate is C=C(CC)NCCCCCCN(Cc1ccccc1)C(=O)OC(C)N(C)C.
What is the InChIKey of 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate?
The InChIKey is PGSZRLUIKCOURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-6-19(2)23-16-12-7-8-13-17-25(18-21-14-10-9-11-15-21)22(26)27-20(3)24(4)5/h9-11,14-15,20,23H,2,6-8,12-13,16-18H2,1,3-5H3.
What are the key properties of 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate?
1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate has a molecular weight of 375.56 g/mol, XLogP of 4.61, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate is sourced from PubChem (CID 142134248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).