CID 163532878

C16H25BN4O2 — CID 163532878

IUPAC—
SMILES[B]c1ccc(NCC2CCC(NC(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C16H25BN4O2/c1-16(2,3)23-15(22)19-12-6-4-11(5-7-12)10-18-14-9-8-13(17)20-21-14/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyJQDZJNFDPOAIPZ-UHFFFAOYSA-N
MW316.21 g/mol
LogP1.77
Rot. Bonds4

About CID 163532878

CID 163532878 (PubChem CID 163532878) has the molecular formula C16H25BN4O2 and a molecular weight of 316.21 g/mol.

Molecular Properties

Compound NameCID 163532878
PubChem CID163532878
Molecular FormulaC16H25BN4O2
Molecular Weight316.21 g/mol
Exact Mass316.21
IUPAC Name—
SMILES[B]c1ccc(NCC2CCC(NC(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C16H25BN4O2/c1-16(2,3)23-15(22)19-12-6-4-11(5-7-12)10-18-14-9-8-13(17)20-21-14/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyJQDZJNFDPOAIPZ-UHFFFAOYSA-N
XLogP1.77
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid
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tert-butyl N-(3,5-dioxocyclohexyl)carbamate
CID 84691194
tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate
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tert-butyl N-[4-[[(2-phenylcyclopropyl)amino]methyl]cyclohexyl]carbamate
CID 77144961
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate
CID 156761076
tert-butyl N-[4-(thiadiazol-4-ylmethylamino)cyclohexyl]carbamate
CID 103923191
tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
CID 23298141
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
CID 91444664
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
tert-butyl N-[4-[(2-hydroxycyclopentyl)methylamino]cyclohexyl]carbamate
CID 103715573

Frequently Asked Questions

What is the IUPAC name of CID 163532878?
The IUPAC name of CID 163532878 (CID 163532878) is not available.
What is the SMILES notation for CID 163532878?
The canonical SMILES for CID 163532878 is [B]c1ccc(NCC2CCC(NC(=O)OC(C)(C)C)CC2)nn1.
What is the InChIKey of CID 163532878?
The InChIKey is JQDZJNFDPOAIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN4O2/c1-16(2,3)23-15(22)19-12-6-4-11(5-7-12)10-18-14-9-8-13(17)20-21-14/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of CID 163532878?
CID 163532878 has a molecular weight of 316.21 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163532878 is sourced from PubChem (CID 163532878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).