2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide

C20H35N3O2 — CID 98684839

IUPAC2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C20H35N3O2/c1-20(2,3)21-18(24)14-22-7-4-8-23(10-9-22)19(25)13-17-12-15-5-6-16(17)11-15/h15-17H,4-14H2,1-3H3,(H,21,24)/t15-,16-,17-/m0/s1
InChIKeyUVFYBMBMNLURDY-ULQDDVLXSA-N
MW349.52 g/mol
LogP2.26
Rot. Bonds4

About 2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide

2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide (PubChem CID 98684839) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide
PubChem CID98684839
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C20H35N3O2/c1-20(2,3)21-18(24)14-22-7-4-8-23(10-9-22)19(25)13-17-12-15-5-6-16(17)11-15/h15-17H,4-14H2,1-3H3,(H,21,24)/t15-,16-,17-/m0/s1
InChIKeyUVFYBMBMNLURDY-ULQDDVLXSA-N
XLogP2.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide (CID 98684839) is 2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide is CC(C)(C)NC(=O)CN1CCCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide?
The InChIKey is UVFYBMBMNLURDY-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-20(2,3)21-18(24)14-22-7-4-8-23(10-9-22)19(25)13-17-12-15-5-6-16(17)11-15/h15-17H,4-14H2,1-3H3,(H,21,24)/t15-,16-,17-/m0/s1.
What are the key properties of 2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide?
2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide has a molecular weight of 349.52 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 98684839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).