N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide

C19H29N3O3 — CID 119751979

IUPACN-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide
SMILESNCCCCCCC(=O)NCc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C19H29N3O3/c20-11-4-2-1-3-10-18(23)21-14-15-7-5-8-16(13-15)22-19(24)17-9-6-12-25-17/h5,7-8,13,17H,1-4,6,9-12,14,20H2,(H,21,23)(H,22,24)
InChIKeyNJVYEBHHHPRHHU-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.33
Rot. Bonds10

About N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide

N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide (PubChem CID 119751979) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide
PubChem CID119751979
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC NameN-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide
SMILESNCCCCCCC(=O)NCc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C19H29N3O3/c20-11-4-2-1-3-10-18(23)21-14-15-7-5-8-16(13-15)22-19(24)17-9-6-12-25-17/h5,7-8,13,17H,1-4,6,9-12,14,20H2,(H,21,23)(H,22,24)
InChIKeyNJVYEBHHHPRHHU-UHFFFAOYSA-N
XLogP2.33
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-aminobutanoylamino)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305213
N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305205
4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid
CID 119182538
N-[3-[[(3-methylphenyl)methylcarbamoylamino]methyl]phenyl]oxolane-2-carboxamide
CID 47758963
N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]oxolane-2-carboxamide
CID 60586470
N-[3-[[(2-aminobenzoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119945005
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119752027
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide
CID 108924019
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
N-[3-(benzylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 2971215

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide (CID 119751979) is N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide is NCCCCCCC(=O)NCc1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is NJVYEBHHHPRHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c20-11-4-2-1-3-10-18(23)21-14-15-7-5-8-16(13-15)22-19(24)17-9-6-12-25-17/h5,7-8,13,17H,1-4,6,9-12,14,20H2,(H,21,23)(H,22,24).
What are the key properties of N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide?
N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 119751979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).