1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane

C16H28N4 — CID 56872195

IUPAC1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(Cc2cnc[nH]2)CCCN1CC1CC1
InChIInChI=1S/C16H28N4/c1-13(2)16-11-19(10-15-8-17-12-18-15)6-3-7-20(16)9-14-4-5-14/h8,12-14,16H,3-7,9-11H2,1-2H3,(H,17,18)
InChIKeyWCTUDZKNMSXMQV-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.35
Rot. Bonds5

About 1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane

1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane (PubChem CID 56872195) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane
PubChem CID56872195
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(Cc2cnc[nH]2)CCCN1CC1CC1
InChIInChI=1S/C16H28N4/c1-13(2)16-11-19(10-15-8-17-12-18-15)6-3-7-20(16)9-14-4-5-14/h8,12-14,16H,3-7,9-11H2,1-2H3,(H,17,18)
InChIKeyWCTUDZKNMSXMQV-UHFFFAOYSA-N
XLogP2.35
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane (CID 56872195) is 1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane is CC(C)C1CN(Cc2cnc[nH]2)CCCN1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane?
The InChIKey is WCTUDZKNMSXMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-13(2)16-11-19(10-15-8-17-12-18-15)6-3-7-20(16)9-14-4-5-14/h8,12-14,16H,3-7,9-11H2,1-2H3,(H,17,18).
What are the key properties of 1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane?
1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane has a molecular weight of 276.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-(1H-imidazol-5-ylmethyl)-2-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 56872195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).