4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide

C16H29N3O2 — CID 70892612

IUPAC4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
SMILESCNCCCC[C@H](O)NC1C=CC(C(=O)NC(C)C)=CC1
InChIInChI=1S/C16H29N3O2/c1-12(2)18-16(21)13-7-9-14(10-8-13)19-15(20)6-4-5-11-17-3/h7-9,12,14-15,17,19-20H,4-6,10-11H2,1-3H3,(H,18,21)/t14?,15-/m0/s1
InChIKeyGRRIXMVASJBWNM-LOACHALJSA-N
MW295.43 g/mol
LogP1.06
Rot. Bonds9

About 4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide

4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 70892612) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
PubChem CID70892612
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
SMILESCNCCCC[C@H](O)NC1C=CC(C(=O)NC(C)C)=CC1
InChIInChI=1S/C16H29N3O2/c1-12(2)18-16(21)13-7-9-14(10-8-13)19-15(20)6-4-5-11-17-3/h7-9,12,14-15,17,19-20H,4-6,10-11H2,1-3H3,(H,18,21)/t14?,15-/m0/s1
InChIKeyGRRIXMVASJBWNM-LOACHALJSA-N
XLogP1.06
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 44561544
CID 44561544
CID 44561418
CID 44561418
CID 44561419
CID 44561419
CID 44561545
CID 44561545
CID 67611384
CID 67611384
CID 123276894
CID 123276894
CID 142880246
CID 142880246
CID 145136992
CID 145136992
CID 145137019
CID 145137019
CID 156301190
CID 156301190
CID 156301299
CID 156301299
CID 170603526
CID 170603526

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide (CID 70892612) is 4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide is CNCCCC[C@H](O)NC1C=CC(C(=O)NC(C)C)=CC1.
What is the InChIKey of 4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is GRRIXMVASJBWNM-LOACHALJSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-12(2)18-16(21)13-7-9-14(10-8-13)19-15(20)6-4-5-11-17-3/h7-9,12,14-15,17,19-20H,4-6,10-11H2,1-3H3,(H,18,21)/t14?,15-/m0/s1.
What are the key properties of 4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 295.43 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-hydroxy-5-(methylamino)pentyl]amino]-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 70892612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).