N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C18H35F3N4O — CID 78887434

IUPACN-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(CNC(=O)N1CCCN(CC(F)(F)F)CC1)CC(C)C
InChIInChI=1S/C18H35F3N4O/c1-5-24(6-2)16(12-15(3)4)13-22-17(26)25-9-7-8-23(10-11-25)14-18(19,20)21/h15-16H,5-14H2,1-4H3,(H,22,26)
InChIKeyYCHFKMUCNHMTNA-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.02
Rot. Bonds8

About N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 78887434) has the molecular formula C18H35F3N4O and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID78887434
Molecular FormulaC18H35F3N4O
Molecular Weight380.50 g/mol
Exact Mass380.28
IUPAC NameN-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(CNC(=O)N1CCCN(CC(F)(F)F)CC1)CC(C)C
InChIInChI=1S/C18H35F3N4O/c1-5-24(6-2)16(12-15(3)4)13-22-17(26)25-9-7-8-23(10-11-25)14-18(19,20)21/h15-16H,5-14H2,1-4H3,(H,22,26)
InChIKeyYCHFKMUCNHMTNA-UHFFFAOYSA-N
XLogP3.02
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 78887434) is N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CCN(CC)C(CNC(=O)N1CCCN(CC(F)(F)F)CC1)CC(C)C.
What is the InChIKey of N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YCHFKMUCNHMTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F3N4O/c1-5-24(6-2)16(12-15(3)4)13-22-17(26)25-9-7-8-23(10-11-25)14-18(19,20)21/h15-16H,5-14H2,1-4H3,(H,22,26).
What are the key properties of N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-4-methylpentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78887434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).