N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

C26H45N5O — CID 53316906

IUPACN-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
SMILESCCC(=O)N(CCCCCCCCCN=C(N)N)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C26H45N5O/c1-2-25(32)31(19-12-7-5-3-4-6-11-18-29-26(27)28)24-16-21-30(22-17-24)20-15-23-13-9-8-10-14-23/h8-10,13-14,24H,2-7,11-12,15-22H2,1H3,(H4,27,28,29)
InChIKeyLOMRGEGRUSYKGO-UHFFFAOYSA-N
MW443.68 g/mol
LogP3.94
Rot. Bonds15

About N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide (PubChem CID 53316906) has the molecular formula C26H45N5O and a molecular weight of 443.68 g/mol. Its IUPAC name is N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
PubChem CID53316906
Molecular FormulaC26H45N5O
Molecular Weight443.68 g/mol
Exact Mass443.36
IUPAC NameN-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
SMILESCCC(=O)N(CCCCCCCCCN=C(N)N)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C26H45N5O/c1-2-25(32)31(19-12-7-5-3-4-6-11-18-29-26(27)28)24-16-21-30(22-17-24)20-15-23-13-9-8-10-14-23/h8-10,13-14,24H,2-7,11-12,15-22H2,1H3,(H4,27,28,29)
InChIKeyLOMRGEGRUSYKGO-UHFFFAOYSA-N
XLogP3.94
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.68
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The IUPAC name of N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide (CID 53316906) is N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide.
What is the SMILES notation for N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The canonical SMILES for N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide is CCC(=O)N(CCCCCCCCCN=C(N)N)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The InChIKey is LOMRGEGRUSYKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O/c1-2-25(32)31(19-12-7-5-3-4-6-11-18-29-26(27)28)24-16-21-30(22-17-24)20-15-23-13-9-8-10-14-23/h8-10,13-14,24H,2-7,11-12,15-22H2,1H3,(H4,27,28,29).
What are the key properties of N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide has a molecular weight of 443.68 g/mol, XLogP of 3.94, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 53316906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).