(2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

C19H32N4O2 — CID 95339396

IUPAC(2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)n1ccnc1CN1CCCN(C(=O)[C@H](C)OCC2CC2)CC1
InChIInChI=1S/C19H32N4O2/c1-15(2)23-10-7-20-18(23)13-21-8-4-9-22(12-11-21)19(24)16(3)25-14-17-5-6-17/h7,10,15-17H,4-6,8-9,11-14H2,1-3H3/t16-/m0/s1
InChIKeyUHDDITLQAULNBP-INIZCTEOSA-N
MW348.49 g/mol
LogP2.31
Rot. Bonds7

About (2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

(2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 95339396) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID95339396
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)n1ccnc1CN1CCCN(C(=O)[C@H](C)OCC2CC2)CC1
InChIInChI=1S/C19H32N4O2/c1-15(2)23-10-7-20-18(23)13-21-8-4-9-22(12-11-21)19(24)16(3)25-14-17-5-6-17/h7,10,15-17H,4-6,8-9,11-14H2,1-3H3/t16-/m0/s1
InChIKeyUHDDITLQAULNBP-INIZCTEOSA-N
XLogP2.31
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 95339396) is (2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is CC(C)n1ccnc1CN1CCCN(C(=O)[C@H](C)OCC2CC2)CC1.
What is the InChIKey of (2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is UHDDITLQAULNBP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-15(2)23-10-7-20-18(23)13-21-8-4-9-22(12-11-21)19(24)16(3)25-14-17-5-6-17/h7,10,15-17H,4-6,8-9,11-14H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
(2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 348.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylmethoxy)-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 95339396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).