N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide

C18H30N4O3 — CID 50955791

IUPACN-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCN1CCCCCC1)C(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H30N4O3/c1-15(2)22(14-13-20-9-5-3-4-6-10-20)17(24)8-12-21-11-7-16(23)19-18(21)25/h7,11,15H,3-6,8-10,12-14H2,1-2H3,(H,19,23,25)
InChIKeyIHTXWLKBXVWHTI-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.04
Rot. Bonds7

About N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide

N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide (PubChem CID 50955791) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide
PubChem CID50955791
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCN1CCCCCC1)C(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H30N4O3/c1-15(2)22(14-13-20-9-5-3-4-6-10-20)17(24)8-12-21-11-7-16(23)19-18(21)25/h7,11,15H,3-6,8-10,12-14H2,1-2H3,(H,19,23,25)
InChIKeyIHTXWLKBXVWHTI-UHFFFAOYSA-N
XLogP1.04
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide (CID 50955791) is N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide is CC(C)N(CCN1CCCCCC1)C(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide?
The InChIKey is IHTXWLKBXVWHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-15(2)22(14-13-20-9-5-3-4-6-10-20)17(24)8-12-21-11-7-16(23)19-18(21)25/h7,11,15H,3-6,8-10,12-14H2,1-2H3,(H,19,23,25).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide?
N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide has a molecular weight of 350.46 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 50955791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).