(2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide

C17H33N5 — CID 163808987

IUPAC(2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide
SMILESCNC1=C[C@H](N/C(=N/CCCN)[C@@H](C)[C@H](C)NC)[C@H](C)C=C1
InChIInChI=1S/C17H33N5/c1-12-7-8-15(20-5)11-16(12)22-17(21-10-6-9-18)13(2)14(3)19-4/h7-8,11-14,16,19-20H,6,9-10,18H2,1-5H3,(H,21,22)/t12-,13+,14+,16+/m1/s1
InChIKeyNLPHFLZWXDRWQE-HOSILWTGSA-N
MW307.49 g/mol
LogP1.25
Rot. Bonds8

About (2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide

(2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide (PubChem CID 163808987) has the molecular formula C17H33N5 and a molecular weight of 307.49 g/mol. Its IUPAC name is (2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide.

Molecular Properties

Compound Name(2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide
PubChem CID163808987
Molecular FormulaC17H33N5
Molecular Weight307.49 g/mol
Exact Mass307.27
IUPAC Name(2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide
SMILESCNC1=C[C@H](N/C(=N/CCCN)[C@@H](C)[C@H](C)NC)[C@H](C)C=C1
InChIInChI=1S/C17H33N5/c1-12-7-8-15(20-5)11-16(12)22-17(21-10-6-9-18)13(2)14(3)19-4/h7-8,11-14,16,19-20H,6,9-10,18H2,1-5H3,(H,21,22)/t12-,13+,14+,16+/m1/s1
InChIKeyNLPHFLZWXDRWQE-HOSILWTGSA-N
XLogP1.25
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide?
The IUPAC name of (2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide (CID 163808987) is (2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide.
What is the SMILES notation for (2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide?
The canonical SMILES for (2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide is CNC1=C[C@H](N/C(=N/CCCN)[C@@H](C)[C@H](C)NC)[C@H](C)C=C1.
What is the InChIKey of (2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide?
The InChIKey is NLPHFLZWXDRWQE-HOSILWTGSA-N. The full InChI is InChI=1S/C17H33N5/c1-12-7-8-15(20-5)11-16(12)22-17(21-10-6-9-18)13(2)14(3)19-4/h7-8,11-14,16,19-20H,6,9-10,18H2,1-5H3,(H,21,22)/t12-,13+,14+,16+/m1/s1.
What are the key properties of (2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide?
(2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide has a molecular weight of 307.49 g/mol, XLogP of 1.25, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N'-(3-aminopropyl)-2-methyl-3-(methylamino)-N-[(1R,6R)-6-methyl-3-(methylamino)cyclohexa-2,4-dien-1-yl]butanimidamide is sourced from PubChem (CID 163808987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).