4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide

C16H32N4O — CID 66431026

IUPAC4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide
SMILESCC(C)(C)NC(=O)CC(CN)N1CCCN2CCCC2C1
InChIInChI=1S/C16H32N4O/c1-16(2,3)18-15(21)10-14(11-17)20-9-5-8-19-7-4-6-13(19)12-20/h13-14H,4-12,17H2,1-3H3,(H,18,21)
InChIKeyPCISSLHSENRJEP-UHFFFAOYSA-N
MW296.46 g/mol
LogP0.79
Rot. Bonds4

About 4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide

4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide (PubChem CID 66431026) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is 4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide.

Molecular Properties

Compound Name4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide
PubChem CID66431026
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide
SMILESCC(C)(C)NC(=O)CC(CN)N1CCCN2CCCC2C1
InChIInChI=1S/C16H32N4O/c1-16(2,3)18-15(21)10-14(11-17)20-9-5-8-19-7-4-6-13(19)12-20/h13-14H,4-12,17H2,1-3H3,(H,18,21)
InChIKeyPCISSLHSENRJEP-UHFFFAOYSA-N
XLogP0.79
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide with MolForge

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Related Compounds

4-amino-N-tert-butyl-3-[3-(dimethylamino)pyrrolidin-1-yl]butanamide
CID 66431436
4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide
CID 66431637
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pentanoic acid
CID 63151670
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-amine
CID 79940321
4-amino-N-tert-butyl-3-(3,3,4-trimethylpiperazin-1-yl)butanamide
CID 66432051
4-amino-N,N-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanamide
CID 66432074
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methylpentan-1-amine
CID 79940778
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4,4-dimethoxybutan-1-amine
CID 66269950
4-amino-N-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)butanamide
CID 66431643
4-amino-3-(4-cyclopentylpiperazin-1-yl)-N-cyclopropylbutanamide
CID 66432440
4-amino-3-(4-tert-butylazepan-1-yl)-N-methylbutanamide
CID 66428208
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(2-methoxyethoxy)propan-1-amine
CID 112752604

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide?
The IUPAC name of 4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide (CID 66431026) is 4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide.
What is the SMILES notation for 4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide?
The canonical SMILES for 4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide is CC(C)(C)NC(=O)CC(CN)N1CCCN2CCCC2C1.
What is the InChIKey of 4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide?
The InChIKey is PCISSLHSENRJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O/c1-16(2,3)18-15(21)10-14(11-17)20-9-5-8-19-7-4-6-13(19)12-20/h13-14H,4-12,17H2,1-3H3,(H,18,21).
What are the key properties of 4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide?
4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide has a molecular weight of 296.46 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide is sourced from PubChem (CID 66431026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).