CID 174022636

C17H32BN5O4 — CID 174022636

IUPAC—
SMILES[B]C(=O)CNC(=O)[C@H](CCCCN1CCNCC1)NC(=O)[C@@H](NO)C(C)C
InChIInChI=1S/C17H32BN5O4/c1-12(2)15(22-27)17(26)21-13(16(25)20-11-14(18)24)5-3-4-8-23-9-6-19-7-10-23/h12-13,15,19,22,27H,3-11H2,1-2H3,(H,20,25)(H,21,26)/t13-,15-/m0/s1
InChIKeyZYCNXLQVKJHZQK-ZFWWWQNUSA-N
MW381.29 g/mol
LogP-1.64
Rot. Bonds12

About CID 174022636

CID 174022636 (PubChem CID 174022636) has the molecular formula C17H32BN5O4 and a molecular weight of 381.29 g/mol.

Molecular Properties

Compound NameCID 174022636
PubChem CID174022636
Molecular FormulaC17H32BN5O4
Molecular Weight381.29 g/mol
Exact Mass381.25
IUPAC Name—
SMILES[B]C(=O)CNC(=O)[C@H](CCCCN1CCNCC1)NC(=O)[C@@H](NO)C(C)C
InChIInChI=1S/C17H32BN5O4/c1-12(2)15(22-27)17(26)21-13(16(25)20-11-14(18)24)5-3-4-8-23-9-6-19-7-10-23/h12-13,15,19,22,27H,3-11H2,1-2H3,(H,20,25)(H,21,26)/t13-,15-/m0/s1
InChIKeyZYCNXLQVKJHZQK-ZFWWWQNUSA-N
XLogP-1.64
TPSA122.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 174022615
CID 174022615
1-(8-methylnonyl)piperazine
CID 170614920
N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride
CID 119394218
2-methyl-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 168837908
4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119394253
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237
N-(2-methyl-4-oxopentan-3-yl)-2-[methyl(2-piperazin-1-ylethyl)amino]acetamide
CID 63265483
2-(3-methylbutoxy)-N-(3-piperazin-1-ylpropyl)propanamide
CID 119392976
4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119392270
4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119394221
2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 80540814
1-[4-[2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-1-yl]ethanone
CID 178104627

Frequently Asked Questions

What is the IUPAC name of CID 174022636?
The IUPAC name of CID 174022636 (CID 174022636) is not available.
What is the SMILES notation for CID 174022636?
The canonical SMILES for CID 174022636 is [B]C(=O)CNC(=O)[C@H](CCCCN1CCNCC1)NC(=O)[C@@H](NO)C(C)C.
What is the InChIKey of CID 174022636?
The InChIKey is ZYCNXLQVKJHZQK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H32BN5O4/c1-12(2)15(22-27)17(26)21-13(16(25)20-11-14(18)24)5-3-4-8-23-9-6-19-7-10-23/h12-13,15,19,22,27H,3-11H2,1-2H3,(H,20,25)(H,21,26)/t13-,15-/m0/s1.
What are the key properties of CID 174022636?
CID 174022636 has a molecular weight of 381.29 g/mol, XLogP of -1.64, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174022636 is sourced from PubChem (CID 174022636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).