N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

C15H30N4O4 — CID 123674154

IUPACN-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)OC1C=C(C(O)O)CC(NC(N)N)C1NC(C)=O
InChIInChI=1S/C15H30N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-15,19,21-22H,4-6,16-17H2,1-3H3,(H,18,20)
InChIKeyICVIOXOTTPCHPX-UHFFFAOYSA-N
MW330.43 g/mol
LogP-1.14
Rot. Bonds8

About N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 123674154) has the molecular formula C15H30N4O4 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID123674154
Molecular FormulaC15H30N4O4
Molecular Weight330.43 g/mol
Exact Mass330.23
IUPAC NameN-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)OC1C=C(C(O)O)CC(NC(N)N)C1NC(C)=O
InChIInChI=1S/C15H30N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-15,19,21-22H,4-6,16-17H2,1-3H3,(H,18,20)
InChIKeyICVIOXOTTPCHPX-UHFFFAOYSA-N
XLogP-1.14
TPSA142.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 78225911
tert-butyl N-[(1S,5R,6R)-6-acetamido-3-(hydroxymethyl)-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 49819638
N-[(1R,2R)-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 68344742
N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 88558804
N-[(1R,2R,6S)-6-amino-4-(hydroperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 88558805
tert-butyl N-[(1S,5R,6R)-6-acetamido-3-(1-hydroxyethenyl)-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 89641406
N-[(1R,2R,6S)-6-amino-4-(ethoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 118320811
N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 118320837
N-[6-amino-2-hydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]acetamide
CID 123370792
N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 126610677
N-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 140642405

Frequently Asked Questions

What is the IUPAC name of N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 123674154) is N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCC(CC)OC1C=C(C(O)O)CC(NC(N)N)C1NC(C)=O.
What is the InChIKey of N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is ICVIOXOTTPCHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-15,19,21-22H,4-6,16-17H2,1-3H3,(H,18,20).
What are the key properties of N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 330.43 g/mol, XLogP of -1.14, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 123674154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).