1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one

C14H29N3O — CID 43251391

IUPAC1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C14H29N3O/c1-3-6-13(2)14(18)17-10-5-9-16(11-12-17)8-4-7-15/h13H,3-12,15H2,1-2H3
InChIKeyUMFXJTPKEJFWRE-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.31
Rot. Bonds6

About 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one

1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one (PubChem CID 43251391) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one
PubChem CID43251391
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C14H29N3O/c1-3-6-13(2)14(18)17-10-5-9-16(11-12-17)8-4-7-15/h13H,3-12,15H2,1-2H3
InChIKeyUMFXJTPKEJFWRE-UHFFFAOYSA-N
XLogP1.31
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43251822
4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
CID 80543262
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpentan-1-one
CID 63395391
1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 28705883
2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
CID 114246008
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
CID 83147409
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
CID 43251783
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 43252419
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79152798

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one?
The IUPAC name of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one (CID 43251391) is 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one?
The canonical SMILES for 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one is CCCC(C)C(=O)N1CCCN(CCCN)CC1.
What is the InChIKey of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one?
The InChIKey is UMFXJTPKEJFWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-3-6-13(2)14(18)17-10-5-9-16(11-12-17)8-4-7-15/h13H,3-12,15H2,1-2H3.
What are the key properties of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one?
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one has a molecular weight of 255.41 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one is sourced from PubChem (CID 43251391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).